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  • 1.
    Bidermane, Ieva
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Lüder, Johann
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Ahmadi, S.
    Materialfysik, KTH-Electrum.
    Grazioli, C.
    CNR-IOM, Laboratorio TASC.
    Bouvet, M.
    Institut de Chimie Moléculaire de l’Université de Bourgogne.
    Brena, Barbara
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Mårtensson, Niklas
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Puglia, Carla
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Witkowski, N.
    Institut des Nanosciences de Paris, UPMC.
    When the Grafting of Double Decker Phthalocyanines on Si(100)-2 × 1 Partly Affects the Molecular Electronic Structure2016In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 120, no 26, p. 14270-14276Article in journal (Refereed)
    Abstract [en]

    A combined X-ray photoelectron spectroscopy (XPS), scanning tunneling microscopy (STM), and density functional theory (DFT) study has been performed to characterize the adsorbate interaction of lutetium biphthalocyanine (LuPc2) molecules on the Si(100)-2 × 1 surface. Large molecule–substrate adsorption energies are computed and are found to compete with the molecule–molecule interactions of the double decker molecules. A particularly good matching between STM images and computed ones confirms the deformation of the molecule upon the absorption process. The comparison between DFT calculations and XP spectra reveals that the electronic distribution in the two plateaus of the biphthalocyanine are not affected in the same manner upon the adsorption onto the silicon surface. This finding can be of particular importance in the implementation of organic molecules in hybrid devices.

  • 2.
    Bidermane, Ieva
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Lüder, Johann
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Boudet, S.
    Zhang, T.
    Ahmadi, S.
    Grazioli, C.
    Bouvet, M.
    Rusz, Jan
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Brena, Barbara
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Puglia, Carla
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Witkowski, N.
    Experimental and theoretical study of electronic structure of lutetium bi-phthalocyanine2013In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 138, no 23, p. 234701-Article in journal (Refereed)
    Abstract [en]

    Using Near Edge X-Ray Absorption Fine Structure (NEXAFS) Spectroscopy, the thickness dependent formation of Lutetium Phthalocyanine (LuPc2) films on a stepped passivated Si(100)2x1 reconstructed surface was studied. Density functional theory (DFT) calculations were employed to gain detailed insights into the electronic structure. Photoelectron spectroscopy measurements have not revealed any noticeable interaction of LuPc2 with the H-passivated Si surface. The presented study can be considered to give a comprehensive description of the LuPc2 molecular electronic structure. The DFT calculations reveal the interaction of the two molecular rings with each other and with the metallic center forming new kinds of orbitals in between the phthalocyanine rings, which allows to better understand the experimentally obtained NEXAFS results. 

  • 3.
    Bidermane, Ieva
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Lüder, Johann
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Totani, Roberta
    University of L'Aquila.
    Grazioli, Cesare
    University of Trieste.
    de Simone, Monica
    Coreno, Marcello
    Kivimäki, Antti
    Åhlund, John
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Lozzi, Luca
    University of L'Aquila.
    Brena, Barbara
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Puglia, Carla
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Characterization of Gas Phase of Iron Phthalocyanine with X-ray Photoelectron and Absorption Spectroscopies2015In: Physica status solidi. B, Basic research, ISSN 0370-1972, E-ISSN 1521-3951, Vol. 252, no 6, p. 1259-1265Article in journal (Refereed)
    Abstract [en]

    Despite the numerous studies dedicated to phthalocyanine molecules adsorbed on surfaces, in monolayer or thin film, very few works have been focused on the characterization of vapors of these molecules. In this article we present the C 1s, N 1s and Fe 2p photoemission results as well as N K-edge X-ray absorption data of iron phthalocyanine (FePc) in gas phase. Presented comparison of X-ray photoelectron spectroscopy and X-ray absorption spectroscopy spectra of FePc films show a great similarity with the gas phase results, confirming the molecular character of thick films. The Fe2p photoemission spectrum of the gas phase FePc, shown for the first time, can be considered as a fingerprint of the Fe(II) ionic state of the central metal of the iron phthalocyanine. The performed multiplet calculations for describing the Fe 2p XP spectrum indicate 3Eg (a1g2eg32g1) state as the most probable ground state for thick film of iron phthalocyanine.

  • 4.
    Brumboiu, Iulia Emilia
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Haldar, Soumyajyoti
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Luder, Johann
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Herper, Heike C.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Brena, Barbara
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Influence of Electron Correlation on the Electronic Structure and Magnetism of Transition-Metal Phthalocyanines2016In: Journal of Chemical Theory and Computation, Vol. 12, no 4, p. 1772-1785Article in journal (Refereed)
    Abstract [en]

    There exists an extensive literature on the electronic structure of transition-metal phthalocyanines (TMPcs), either as single molecules or adsorbed on surfaces, where explicit intra-atomic Coulomb interactions of the strongly correlated orbitals are included in the form of a Hubbard U term. The choice of U is, to a large extent, based solely on previous values reported in the literature for similar systems. Here, we provide a systematic analysis of the influence of electron correlation on the electronic structure and magnetism of several TMPcs (MnPc, FePc, CoPc, NiPc, and CuPc). By comparing calculated results to valence-band photoelectron spectroscopy measurements, and by determining the Hubbard term from linear response, we show that the choice of U is not as straightforward and can be different for each different TMPc. This, in turn, highlights the importance of individually estimating the value of U for each system before performing any further analysis and shows how this value can influence the final results.

  • 5.
    Luder, Johann
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    de Simone, Monica
    Totani, Roberta
    Coreno, Marcello
    Grazioli, Cesare
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Brena, Barbara
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Puglia, Carla
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    The electronic characterization of biphenylene-Experimental and theoretical insights from core and valence level spectroscopy2015In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 142, no 7, article id 074305Article in journal (Refereed)
    Abstract [en]

    In this paper, we provide detailed insights into the electronic structure of the gas phase biphenylene molecule through core and valence spectroscopy. By comparing results of X-ray Photoelectron Spectroscopy (XPS) measurements with Delta SCF core-hole calculations in the framework of Density Functional Theory (DFT), we could decompose the characteristic contributions to the total spectra and assign them to non-equivalent carbon atoms. As a difference with similar molecules like biphenyl and naphthalene, an influence of the localized orbitals on the relative XPS shifts was found. The valence spectrum probed by photoelectron spectroscopy at a photon energy of 50 eV in conjunction with hybrid DFT calculations revealed the effects of the localization on the electronic states. Using the transition potential approach to simulate the X-ray absorption spectroscopy measurements, similar contributions from the non-equivalent carbon atoms were determined from the total spectrum, for which the slightly shifted individual components can explain the observed asymmetric features.

  • 6.
    Luder, Johann
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Puglia, Carla
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Brena, Barbara
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Comparison of van der Waals corrected and sparse-matter density functionals for the metal-free phthalocyanine/gold interface2014In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 89, no 4, p. 045416-Article in journal (Refereed)
    Abstract [en]

    In this paper, we report a systematic study on the effect of different van der Waals dispersion correction methods in conjunction with Density Functional Theory on the adsorption characteristics of a monolayer of metal-free phthalocyanine on Au(111). The chosen dispersion corrections were DFT-D2, the Tkatchenko-Scheffler method with and without self-consistent screening, and four sparse-matter density functionals. A comparison among different dispersion corrections was performed and the results are related to available experimental scanning tunnel microscopy and x-ray standing-wave measurements for similar molecules on Au(111). We found that the Tkatchenko-Scheffler method as well as a sparse-matter density functional which employs the exchange potential of optB86b and the nonlocal correlation of Dion describe the adsorbed system, e. g., electronic and geometric structure with an adsorption distance of 3.3 angstrom, reasonably well within moderate computational costs.

  • 7.
    Lüder, Johann
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Complex Excitations in Advanced Functional Materials2016Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    Understanding the fundamental electronic properties of materials is a key step to develop innovations in many fields of technology. For example, this has allowed to design molecular based devices like organic field effect transistors, organic solar cells and molecular switches.

    In this thesis, the properties of advanced functional materials, in particular metal-organic molecules and molecular building blocks of 2D materials, are investigated by means of Density Functional Theory (DFT), the GW approximation (GWA) and the Bethe-Salpeter equation (BSE), also in conjunction with experimental studies. The main focus is on calculations aiming to understand spectroscopic results.

    In detail, the molecular architectures of lutetium-bis-phthalocyanine (LuPc2) on clean and hydrogenated vicinal Si(100)2×1, and of the biphenylene molecule on Cu(111) were analysed by means of X-ray Photoelectron spectroscopy (XPS) and Near Edge X-ray Absorption Fine Structure (NEXAFS) spectroscopy; DFT calculations were performed to obtain insights into the atomic and electronic structures. Furthermore, detailed information about the electronic states of the gas phase iron phthalocyanine (FePc) and of the gas phase biphenylene molecule were obtained through XPS and NEXAFS spectroscopy. I have studied by means of DFT, multiplet and GWA calculations the electronic correlation effects in these systems. Also the optical, electronic and excitonic properties of a hypothetical 2D material based on the biphenylene molecule were investigated by GWA and BSE calculations. Monolayers of metal-free phthalocyanine (H2Pc) on Au(111) and of FePc on Au(111) and Cu(100)c(2×2)-2N/Cu(111) with and without pyridine modifier were studied by XPS and final state calculations. A multiplet approach to compute L-edges employing the hybridizations function, known from dynamical mean field theory, was proposed and applied to transition metal oxides.

    List of papers
    1. Photelectron spectroscopy studies of metal-free phthalocyanine on Au(111)
    Open this publication in new window or tab >>Photelectron spectroscopy studies of metal-free phthalocyanine on Au(111)
    Show others...
    (English)Manuscript (preprint) (Other academic)
    National Category
    Condensed Matter Physics
    Identifiers
    urn:nbn:se:uu:diva-173389 (URN)
    Available from: 2012-04-23 Created: 2012-04-23 Last updated: 2016-04-29Bibliographically approved
    2. Comparison of van der Waals corrected and sparse-matter density functionals for the metal-free phthalocyanine/gold interface
    Open this publication in new window or tab >>Comparison of van der Waals corrected and sparse-matter density functionals for the metal-free phthalocyanine/gold interface
    Show others...
    2014 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 89, no 4, p. 045416-Article in journal (Refereed) Published
    Abstract [en]

    In this paper, we report a systematic study on the effect of different van der Waals dispersion correction methods in conjunction with Density Functional Theory on the adsorption characteristics of a monolayer of metal-free phthalocyanine on Au(111). The chosen dispersion corrections were DFT-D2, the Tkatchenko-Scheffler method with and without self-consistent screening, and four sparse-matter density functionals. A comparison among different dispersion corrections was performed and the results are related to available experimental scanning tunnel microscopy and x-ray standing-wave measurements for similar molecules on Au(111). We found that the Tkatchenko-Scheffler method as well as a sparse-matter density functional which employs the exchange potential of optB86b and the nonlocal correlation of Dion describe the adsorbed system, e. g., electronic and geometric structure with an adsorption distance of 3.3 angstrom, reasonably well within moderate computational costs.

    National Category
    Natural Sciences
    Identifiers
    urn:nbn:se:uu:diva-221933 (URN)10.1103/PhysRevB.89.045416 (DOI)000332225400008 ()
    Available from: 2014-04-07 Created: 2014-04-07 Last updated: 2017-12-05Bibliographically approved
    3. Experimental and theoretical study of electronic structure of lutetium bi-phthalocyanine
    Open this publication in new window or tab >>Experimental and theoretical study of electronic structure of lutetium bi-phthalocyanine
    Show others...
    2013 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 138, no 23, p. 234701-Article in journal (Refereed) Published
    Abstract [en]

    Using Near Edge X-Ray Absorption Fine Structure (NEXAFS) Spectroscopy, the thickness dependent formation of Lutetium Phthalocyanine (LuPc2) films on a stepped passivated Si(100)2x1 reconstructed surface was studied. Density functional theory (DFT) calculations were employed to gain detailed insights into the electronic structure. Photoelectron spectroscopy measurements have not revealed any noticeable interaction of LuPc2 with the H-passivated Si surface. The presented study can be considered to give a comprehensive description of the LuPc2 molecular electronic structure. The DFT calculations reveal the interaction of the two molecular rings with each other and with the metallic center forming new kinds of orbitals in between the phthalocyanine rings, which allows to better understand the experimentally obtained NEXAFS results. 

    National Category
    Natural Sciences
    Identifiers
    urn:nbn:se:uu:diva-205011 (URN)10.1063/1.4809725 (DOI)000321012400026 ()
    Available from: 2013-08-13 Created: 2013-08-13 Last updated: 2017-12-06Bibliographically approved
    4. When the Grafting of Double Decker Phthalocyanines on Si(100)-2 × 1 Partly Affects the Molecular Electronic Structure
    Open this publication in new window or tab >>When the Grafting of Double Decker Phthalocyanines on Si(100)-2 × 1 Partly Affects the Molecular Electronic Structure
    Show others...
    2016 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 120, no 26, p. 14270-14276Article in journal (Refereed) Published
    Abstract [en]

    A combined X-ray photoelectron spectroscopy (XPS), scanning tunneling microscopy (STM), and density functional theory (DFT) study has been performed to characterize the adsorbate interaction of lutetium biphthalocyanine (LuPc2) molecules on the Si(100)-2 × 1 surface. Large molecule–substrate adsorption energies are computed and are found to compete with the molecule–molecule interactions of the double decker molecules. A particularly good matching between STM images and computed ones confirms the deformation of the molecule upon the absorption process. The comparison between DFT calculations and XP spectra reveals that the electronic distribution in the two plateaus of the biphthalocyanine are not affected in the same manner upon the adsorption onto the silicon surface. This finding can be of particular importance in the implementation of organic molecules in hybrid devices.

    Keywords
    lutetium bi-phthalocyanine, XPS, STM, XAS, DFT, Si(100)
    National Category
    Atom and Molecular Physics and Optics
    Identifiers
    urn:nbn:se:uu:diva-281565 (URN)10.1021/acs.jpcc.6b05552 (DOI)000379457000044 ()
    Funder
    EU, FP7, Seventh Framework Programme, 321319Knut and Alice Wallenberg Foundation, KAW-2013.0020Swedish Research Council, 2014-3776
    Available from: 2016-03-24 Created: 2016-03-24 Last updated: 2017-11-30Bibliographically approved
    5. Characterization of Gas Phase of Iron Phthalocyanine with X-ray Photoelectron and Absorption Spectroscopies
    Open this publication in new window or tab >>Characterization of Gas Phase of Iron Phthalocyanine with X-ray Photoelectron and Absorption Spectroscopies
    Show others...
    2015 (English)In: Physica status solidi. B, Basic research, ISSN 0370-1972, E-ISSN 1521-3951, Vol. 252, no 6, p. 1259-1265Article in journal (Refereed) Published
    Abstract [en]

    Despite the numerous studies dedicated to phthalocyanine molecules adsorbed on surfaces, in monolayer or thin film, very few works have been focused on the characterization of vapors of these molecules. In this article we present the C 1s, N 1s and Fe 2p photoemission results as well as N K-edge X-ray absorption data of iron phthalocyanine (FePc) in gas phase. Presented comparison of X-ray photoelectron spectroscopy and X-ray absorption spectroscopy spectra of FePc films show a great similarity with the gas phase results, confirming the molecular character of thick films. The Fe2p photoemission spectrum of the gas phase FePc, shown for the first time, can be considered as a fingerprint of the Fe(II) ionic state of the central metal of the iron phthalocyanine. The performed multiplet calculations for describing the Fe 2p XP spectrum indicate 3Eg (a1g2eg32g1) state as the most probable ground state for thick film of iron phthalocyanine.

    National Category
    Atom and Molecular Physics and Optics
    Identifiers
    urn:nbn:se:uu:diva-217080 (URN)10.1002/pssb.201451147 (DOI)000355756200010 ()
    Funder
    Swedish Research CouncilCarl Tryggers foundation
    Available from: 2014-01-29 Created: 2014-01-29 Last updated: 2017-12-06Bibliographically approved
    6. Nature of the bias-dependent symmetry reduction of iron phthalocyanine on Cu(111)
    Open this publication in new window or tab >>Nature of the bias-dependent symmetry reduction of iron phthalocyanine on Cu(111)
    Show others...
    2015 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 92, no 7, article id 075428Article in journal (Refereed) Published
    Abstract [en]

    Subtle changes in the geometric and electronic properties of supported molecules, with a potential impact on the functioning of molecular devices, can typically be imaged by scanning probe microscopy, but their exact origin and nature often remain unclear. Here we show explicitly that the symmetry reduction of iron phthalocyanine upon adsorption on Cu(111) can be observed not only in scanning tunneling microscopy, but also in core-level spectroscopy, and that it is related to nonisotropic charge transfer into the two principal molecular axes, but in combination with topographic influences.

    National Category
    Physical Sciences
    Identifiers
    urn:nbn:se:uu:diva-262426 (URN)10.1103/PhysRevB.92.075428 (DOI)000359859600005 ()
    Funder
    Swedish Research Council, 2010-5080 2014-3776EU, European Research Council, 247299
    Available from: 2015-09-17 Created: 2015-09-15 Last updated: 2017-12-04Bibliographically approved
    7. Iron phthalocyanine on copper nitride: geometry, spin state, and modification by pyridine adsorption
    Open this publication in new window or tab >>Iron phthalocyanine on copper nitride: geometry, spin state, and modification by pyridine adsorption
    Show others...
    (English)Manuscript (preprint) (Other academic)
    Abstract [en]

    Using a monolayer of iron phthalocyanine adsorbed on the Au(111) surface and on a Cu(111)-supported two-dimensional copper nitride layer, we show how the modification of the support can influence the electronic and magnetic properties of an adsorbed transition metal complex. The two systems have been studied by a combination of electron spectroscopy and first principles theoretical calculations, which included modelling of the van der Waals interactions. For adsorption of iron phthalocyanine on the Cu(100)c(2x2)-2N/Cu(111) surface we find several different adsorbate structures at different surface sites, which all have very similar energies. Depending on the adsorption site - above a support nitrogen or a support copper atom - the spin magnetic moment of the molecular iron ion assumes different values. Although pyridine adsorption on the iron phthalocyanine monolayer reduces the spin magnetic moments for all phthalocyanine adsorption sites, the difference between the different sites persists: only for the iron phthalocyanine adsorbates with the central iron ion above a support nitrogen atom the spin is quenched completely, while a residual spin magnetic moment is found for the adsorption structures with the iron ion above a copper atom. The results illustrate clearly the relevance of the support as a ligand to the central ion.

    National Category
    Atom and Molecular Physics and Optics
    Identifiers
    urn:nbn:se:uu:diva-281585 (URN)
    Available from: 2016-03-24 Created: 2016-03-24 Last updated: 2016-04-29
    8. Many-body effects and excitonic features in 2D biphenylene carbon
    Open this publication in new window or tab >>Many-body effects and excitonic features in 2D biphenylene carbon
    Show others...
    2016 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 144, no 2, article id 024702Article in journal (Refereed) Published
    Abstract [en]

    The remarkable excitonic effects in low dimensional materials in connection to large binding energies of excitons are of great importance for research and technological applications such as in solar energy and quantum information processing as well as for fundamental investigations. In this study, the unique electronic and excitonic properties of the two dimensional carbon network biphenylene carbon were investigated with GW approach and the Bethe-Salpeter equation accounting for electron correlation effects and electron-hole interactions, respectively. Biphenylene carbon exhibits characteristic features including bright and dark excitons populating the optical gap of 0.52 eV and exciton binding energies of 530 meV as well as a technologically relevant intrinsic band gap of 1.05 eV. Biphenylene carbon's excitonic features, possibly tuned, suggest possible applications in the field of solar energy and quantum information technology in the future.

    National Category
    Condensed Matter Physics
    Identifiers
    urn:nbn:se:uu:diva-278016 (URN)10.1063/1.4939273 (DOI)000368618400036 ()26772582 (PubMedID)
    Funder
    Knut and Alice Wallenberg Foundation
    Available from: 2016-02-23 Created: 2016-02-23 Last updated: 2017-11-30Bibliographically approved
    9. The electronic characterization of biphenylene-Experimental and theoretical insights from core and valence level spectroscopy
    Open this publication in new window or tab >>The electronic characterization of biphenylene-Experimental and theoretical insights from core and valence level spectroscopy
    Show others...
    2015 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 142, no 7, article id 074305Article in journal (Refereed) Published
    Abstract [en]

    In this paper, we provide detailed insights into the electronic structure of the gas phase biphenylene molecule through core and valence spectroscopy. By comparing results of X-ray Photoelectron Spectroscopy (XPS) measurements with Delta SCF core-hole calculations in the framework of Density Functional Theory (DFT), we could decompose the characteristic contributions to the total spectra and assign them to non-equivalent carbon atoms. As a difference with similar molecules like biphenyl and naphthalene, an influence of the localized orbitals on the relative XPS shifts was found. The valence spectrum probed by photoelectron spectroscopy at a photon energy of 50 eV in conjunction with hybrid DFT calculations revealed the effects of the localization on the electronic states. Using the transition potential approach to simulate the X-ray absorption spectroscopy measurements, similar contributions from the non-equivalent carbon atoms were determined from the total spectrum, for which the slightly shifted individual components can explain the observed asymmetric features.

    National Category
    Other Physics Topics
    Identifiers
    urn:nbn:se:uu:diva-251526 (URN)10.1063/1.4907723 (DOI)000350547500018 ()25702013 (PubMedID)
    Available from: 2015-04-22 Created: 2015-04-20 Last updated: 2017-12-04Bibliographically approved
    10. Electronic correlations revealed by hybrid functional and GW calculations in the anti-aromatic biphenylene molecule
    Open this publication in new window or tab >>Electronic correlations revealed by hybrid functional and GW calculations in the anti-aromatic biphenylene molecule
    (English)Manuscript (preprint) (Other academic)
    Abstract [en]

    The biphenylene molecule is an interesting new candidate as a building block for advanced 2D materials. In this study, the molecular properties of biphenylene, like ionization potential and electron affinity, as well as the HOMO-LUMO gap were computed with the GW approach and with hybrid functional Density Functional Theory. B3LYP, HSE and HSE06 were compared as well as with the OT-RSH approach. The electronic structure of the valence states obtained by GW calculations and hybrid functionals was compared to experimental valence photoelectron spectroscopy data.

    National Category
    Atom and Molecular Physics and Optics
    Identifiers
    urn:nbn:se:uu:diva-281568 (URN)
    Available from: 2016-03-24 Created: 2016-03-24 Last updated: 2016-04-29
    11. Core levels, valence band structures and unoccupied states of biphenylene films
    Open this publication in new window or tab >>Core levels, valence band structures and unoccupied states of biphenylene films
    Show others...
    (English)Manuscript (preprint) (Other academic)
    Abstract [en]

    Biphenylene is a cyclic hydrocarbon made of two benzene rings connected by a cyclobutadiene ring. We performed a photoemission and near-edge absorption (PES and NEXAFS) spectroscopy investigation on biphenylene films of different thicknesses, deposited onto a Cu(111) crystal. By PES we studied the occupied core and valence levels, while NEXAFS gave us information on the unoccupied states. The obtained results have been compared to previous gas phase spectra and density functional theory (DFT) calculations on single biphenylene molecule to get insights in the film electronic structure and possible modification induces by the adsorption. Furthermore, NEXAFS results of biphenylene films of different thicknesses allowed the characterization of the molecular arrangement in the overlayer on the Cu surface and helped to clarify the substrate-molecule interactions.

    National Category
    Atom and Molecular Physics and Optics
    Identifiers
    urn:nbn:se:uu:diva-281566 (URN)
    Available from: 2016-03-24 Created: 2016-03-24 Last updated: 2016-04-29
    12. Theory of X-ray spectroscopy of strongly correlated systems
    Open this publication in new window or tab >>Theory of X-ray spectroscopy of strongly correlated systems
    Show others...
    (English)Manuscript (preprint) (Other academic)
    Abstract [en]

    X-ray absorption spectroscopy measured at the L-edge of transition metals (TMs) is a powerful element-selective tool providing direct information about the correlation effects in the 3d states. The theoretical modelling of the 2p to 3d excitation processes remains a challenge for contemporary ab initio electronic structure techniques, due to strong core-hole and multiplet effects influencing the spectra. In this work we present a realisation of the method combining the density functional theory with multiplet ligand field theory, proposed in Phys. Rev. B 85, 165113 (2012). The core of this approach is the solution of the single-impurity Anderson model (SIAM), parameterised from first principles.In our implementation, we adopt  the dynamical mean-field theory and utilize the local Hamiltonian and the hybridisation function, projected onto TM 3d states, in order to construct the SIAM. We show that the current method can be used as an alternative to the construction of the Wannier functions. The developed computational scheme is applied to calculate the L-edge spectra for several TM monoxides. An excellent agreement between the theory and experiment is found for all studied systems. The possible extensions of the method as well as its limitations are discussed.

    National Category
    Condensed Matter Physics
    Identifiers
    urn:nbn:se:uu:diva-281570 (URN)
    Available from: 2016-03-24 Created: 2016-03-24 Last updated: 2016-04-29
  • 8.
    Lüder, Johann
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Brena, Barbara
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Revisiting the adsorption of copper-phthalocyanine on Au(111) including van der Waals corrections2014In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 140, no 12, p. 124711-Article in journal (Refereed)
    Abstract [en]

    We have studied the adsorption of copper-phthalocyanine on Au(111) by means of van der Waals corrected density functional theory using the Tkatchenko-Scheffler method. We have compared the element and site resolved adsorption distances to recent experimental normal-incident X-ray standing wave measurements. The measured adsorption distances could be reproduced within a deviation of 1% for the Cu atom, 1% for the C atoms, and 2% for the N atoms. The molecule was found to have a magnetic moment of 1 mu(B) distributed over the Cu and the N atoms of the pyrrole ring. Simulated scanning tunnel microscopy images based on the total and on the spin-resolved differential charge densities are provided for bias voltages of - 1.45 and 1.45 eV.

  • 9.
    Lüder, Johann
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Puglia, Carla
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Ottosson, Henrik
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Molecular Biomimetics.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Brena, Barbara
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Many-body effects and excitonic features in 2D biphenylene carbon2016In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 144, no 2, article id 024702Article in journal (Refereed)
    Abstract [en]

    The remarkable excitonic effects in low dimensional materials in connection to large binding energies of excitons are of great importance for research and technological applications such as in solar energy and quantum information processing as well as for fundamental investigations. In this study, the unique electronic and excitonic properties of the two dimensional carbon network biphenylene carbon were investigated with GW approach and the Bethe-Salpeter equation accounting for electron correlation effects and electron-hole interactions, respectively. Biphenylene carbon exhibits characteristic features including bright and dark excitons populating the optical gap of 0.52 eV and exciton binding energies of 530 meV as well as a technologically relevant intrinsic band gap of 1.05 eV. Biphenylene carbon's excitonic features, possibly tuned, suggest possible applications in the field of solar energy and quantum information technology in the future.

  • 10.
    Lüder, Johann
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. National University of Singapore, Department of Mechanical Engineering.
    Schött, Johan
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Brena, Barbara
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Haverkort, Maurits W.
    Heidelberg University, Institute for Theoretical Physics.
    Thunström, Patrik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Örebro University, School of Science and Technology.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Di Marco, Igor
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Kvashnin, Yaroslav
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Theory of L-edge spectroscopy of strongly correlated systems2017In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 96, no 24, article id 245131Article in journal (Refereed)
    Abstract [en]

    X-ray absorption spectroscopy measured at the L edge of transition metals (TMs) is a powerful element-selective tool providing direct information about the correlation effects in the 3d states. The theoretical modeling of the 2p→3d excitation processes remains to be challenging for contemporary ab initio electronic structure techniques, due to strong core-hole and multiplet effects influencing the spectra. In this work, we present a realization of the method combining the density-functional theory with multiplet ligand field theory, proposed in Haverkort et al. [Phys. Rev. B 85, 165113 (2012)]. In this approach, a single-impurity Anderson model (SIAM) is constructed, with almost all parameters obtained from first principles, and then solved to obtain the spectra. In our implementation, we adopt the language of the dynamical mean-field theory and utilize the local density of states and the hybridization function, projected onto TM 3d states, in order to construct the SIAM. The developed computational scheme is applied to calculate the L-edge spectra for several TM monoxides. A very good agreement between the theory and experiment is found for all studied systems. The effect of core-hole relaxation, hybridization discretization, possible extensions of the method as well as its limitations are discussed.

  • 11.
    Roberta, Totani
    et al.
    Department of physical and chemical sciences, university of L'Aquila, Italy.
    Cesare, Grazioli
    CNR-ISM, Italy.
    Zhang, Teng
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Ieva, Bidermane
    Institute Methods and Instrumentation for Synchrotron Radiation Research, Helmholtz Zentrum Berlin.
    Lüder, Johann
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Monica, de Simone
    CNR-IOM, Italy.
    Marcello, Coreno
    CNR-ISM, Italy.
    Brena, Barbara
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Luca, Lozzi
    Department of physical and chemical sciences, university of L'Aquila, Italy.
    Puglia, Carla
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Electronic structure investigations of biphenylene filmsArticle in journal (Refereed)
    Abstract [en]

    Photoelectron Spectroscopy (PES) and Near-Edge X-ray Absorption Fine Structure (NEXAFS) spectroscopy have been used to investigate the occupied and empty density of states of biphenylene films of different thicknesses, deposited onto a Cu(111) crystal. The obtained results have been compared to previous gas phase spectra and single molecule density functional theory (DFT) calculations to get insights into the possible modification of the molecular electronic structure in the film induced by the adsorption on a surface. Furthermore, NEXAFS measurements allowed characterizing the variation of the molecular arrangement with the film thickness and helped to clarify the substrate- molecule interaction. 

  • 12.
    Shariati, Masumeh-Nina
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Lüder, Johann
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Bidermane, Ieva
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Ahmadi, Sareh
    Göthelid, Emmanuelle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Palmgren, Pål
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Piancastelli, Maria Novella
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Brena, Barbara
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Puglia, Carla
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Photoelectron and Absorption Spectroscopy Studies of Metal-Free Phthalocyanine on Au(111): Experiment and Theory2013In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 117, no 14, p. 7018-7025Article in journal (Refereed)
    Abstract [en]

    The adsorption of monolayers and multilayers of metal-free phthalocyanine molecules on the Au(111) (root 3 x 22) reconstructed surface has been investigated by X-ray photoelectron spectroscopy (XPS) and X-ray absorption spectroscopy (XAS). Our results for the monolayer show that the molecules are arranged tightly onto the surface with their molecular plane parallel to it. In addition, the X-ray absorption spectra of the monolayer have been modeled by density functional theory, which could enlighten new aspect of the interaction between molecules and substrate. The XAS results evidence that also in the multilayer the molecules keep the orientation with the molecular plane parallel to the surface. These results are discussed in the framework of moleculemolecule/moleculeadsorbate interactions.

  • 13. Snezhkova, Olesia
    et al.
    Lüder, Johann
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Wiengarten, Alissa
    Burema, Shiri R.
    Bischoff, Felix
    He, Yuanqin
    Rusz, Jan
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Knudsen, Jan
    Bocquet, Marie-Laure
    Seufert, Knud
    Barth, Johannes V.
    Auwaerter, Willi
    Brena, Barbara
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Schnadt, Joachim
    Nature of the bias-dependent symmetry reduction of iron phthalocyanine on Cu(111)2015In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 92, no 7, article id 075428Article in journal (Refereed)
    Abstract [en]

    Subtle changes in the geometric and electronic properties of supported molecules, with a potential impact on the functioning of molecular devices, can typically be imaged by scanning probe microscopy, but their exact origin and nature often remain unclear. Here we show explicitly that the symmetry reduction of iron phthalocyanine upon adsorption on Cu(111) can be observed not only in scanning tunneling microscopy, but also in core-level spectroscopy, and that it is related to nonisotropic charge transfer into the two principal molecular axes, but in combination with topographic influences.

  • 14.
    Teng, Zhang
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Iulia, Brumboiu
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Lüder, Johann
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Cesare, Grazioli
    University of Trieste.
    Valeria, Lanzilotto
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Erika, Giangrisostomi
    Institute for Methods and Instrumentation for Synchrotron Radiation Research, Helmholtz-Zentrum Berlin.
    Ruslan, Ovsyannikov
    Institute for Methods and Instrumentation for Synchrotron Radiation Research, Helmholtz-Zentrum Berlin.
    Sassa, Yasmine
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Ieva, Bidermane
    Institute for Methods and Instrumentation for Synchrotron Radiation Research, Helmholtz-Zentrum Berlin.
    Matija, Stupar
    University of Nova Gorica, Slovenia.
    Monica, de Simone
    CNR-IOM, Italy.
    Marcello, Coreno
    CNR-ISM, Italy.
    Barbara, Ressel
    University of Nova Gorica, Slovenia.
    Maddalena, Pedio
    CNR-IOM, Italy.
    Petra, Rudolf
    Zernike Institute for Advanced Materials, University of Groningen, Netherland.
    Brena, Barbara
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Puglia, Carla
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Exploring the electronic structure of CoPc by photoemission and absorption spectroscopyManuscript (preprint) (Other academic)
    Abstract [en]

    Photoelectron spectroscopy  and X-ray absorption spectroscopy were used to investigate the occupied and empty density of states of cobalt phthalocyanine (CoPc) in the gas phase and in thin films of different thicknesses, deposited onto a Au (111) single crystal. The comparison between experimental gas phase results and density functional theory single molecule simulations confirmed that the CoPc ground state is correctly described by the 2A1g electronic configuration. Moreover, the atomic character of the highest occupied molecular orbital of CoPc was addressed by performing photon energy dependent valence photoemission spectroscopy experiments on both CoPc gas phase and film samples. Our results clearly show that the highest occupied molecular orbital is derived only from the organic ligand, with mainly contribution from the carbon atoms. Multiplet ligand field theory was employed to simulate the Co L edge X-ray absorption spectroscopy results.

  • 15.
    Totani, R.
    et al.
    Univ Aquila, Dept Phys & Chem Sci, Via Vetoio, I-67100 Coppito, Italy.;Univ Pierre & Marie Curie Paris VI, UMR CNRS 7197, Lab Reactivite Surface, Tour 43-44 3eme etage,Case 178,4 Pl Jussieu, F-75005 Paris, France..
    Grazioli, C.
    Univ Trieste, Dept Chem & Pharmaceut Sci, I-34127 Trieste, Italy.;CNR, ISM, SS 14 km 163-5, I-34149 Trieste, Basovizza, Italy..
    Zhang, T.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Bidermane, I.
    Helmholtz Zentrum Berlin, Inst Methods & Instrumentat Synchrotron Rad Res, Albert Einstein St 15, D-12489 Berlin, Germany..
    Lüder, J.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    de Simone, M.
    CNR, IOM, SS 14 Km 163-5, I-34149 Trieste, Basovizza, Italy..
    Coreno, M.
    CNR, ISM, SS 14 km 163-5, I-34149 Trieste, Basovizza, Italy..
    Brena, B.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Lozzi, L.
    Univ Aquila, Dept Phys & Chem Sci, Via Vetoio, I-67100 Coppito, Italy..
    Puglia, C.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Electronic structure investigation of biphenylene films2017In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 146, no 5, article id 054705Article in journal (Refereed)
    Abstract [en]

    Photoelectron Spectroscopy (PS) and Near-Edge X-ray Absorption Fine Structure (NEXAFS) spectroscopy have been used to investigate the occupied and empty density of states of biphenylene films of different thicknesses, deposited onto a Cu(111) crystal. The obtained results have been compared to previous gas phase spectra and single molecule Density Functional Theory (DFT) calculations to get insights into the possible modification of the molecular electronic structure in the film induced by the adsorption on a surface. Furthermore, NEXAFS measurements allowed characterizing the variation of the molecular arrangement with the film thickness and helped to clarify the substrate-molecule interaction. Published by AIP Publishing.

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