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Atomic Contributions to the Valence Band Photoelectron Spectra of Metal-free, Iron and Manganese Phthalocyanines
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Theoretical Physics.
University of L'Aquila.
University of Trieste.
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2015 (English)In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 205, 92-97 p.Article, review/survey (Other academic) Published
Abstract [en]

The present work reports a photoelectron spectroscopy study of the low-energy region of the valence band of metal-free phthalocyanine (H2Pc) compared with those of iron phthalocyanine (FePc) and manganese phthalocyanine (MnPc). We have analysed in detail the atomic orbital composition of the valence band both experimentally, by making use of the variation in photoionization cross-sections with photon energy, and theoretically, by means of density functional theory. The atomic character of the Highest Occupied Molecular Orbital (HOMO), reflected on the outermost valence band binding energy region, is different for MnPc as compared to the other two molecules. The peaks related to the C 2p contributions, result in the HOMO for H2Pc and FePc and in the HOMO-1 for MnPc as described by the theoretical predictions, in very good agreement with the experimental results. The DFT simulations, discerning the atomic contribution to the density of states, indicate how the central metal atom interacts with the C and N atoms of the molecule, giving rise to different partial and total density of states for these three Pc molecules.

Place, publisher, year, edition, pages
2015. Vol. 205, 92-97 p.
Keyword [en]
Valence band; X-ray photoelectron spectroscopy; DFT; Phthalocyanines
National Category
Atom and Molecular Physics and Optics
Identifiers
URN: urn:nbn:se:uu:diva-217083DOI: 10.1016/j.elspec.2015.09.004ISI: 000367282400011OAI: oai:DiVA.org:uu-217083DiVA: diva2:691851
Funder
Swedish Research CouncilKnut and Alice Wallenberg FoundationCarl Tryggers foundation
Available from: 2014-01-29 Created: 2014-01-29 Last updated: 2017-12-06Bibliographically approved
In thesis
1. Structure and Electronic Properties of Phthalocyanine Films on Metal and Semiconductor Substrates
Open this publication in new window or tab >>Structure and Electronic Properties of Phthalocyanine Films on Metal and Semiconductor Substrates
2014 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

The current thesis presents fundamental studies of phthalocyanines (Pcs), a group of organic macro-cycle molecules. The use of phthalocyanine molecular films in devices with a variety of possible technological applications has been the reason of the many studies dedicated to such molecules during the last decades.

Core and valence photoelectron spectroscopies (PES), X-ray absorption spectroscopy (XAS) and scanning tunneling microscopy (STM) techniques are used to study phthalocyanine molecules in gas phase and adsorbed on gold (111) and silicon Si(100)-2x1 substrates. Density functional theory (DFT) is used to obtain further insights in the electronic structure of the phthalocyanines.

The aim of our studies is to get a deeper understanding into the molecule-molecule and molecule-substrate interactions, a fundamental requirement for improving the devices based on such molecular materials.

Gas phase PES and XAS studies and single molecule DFT calculations are performed on the valence band (VB) of iron phthalocyanine (FePc), manganese phthalocyanine (MnPc) and metal-free phthalocyanine (H2Pc). The VB simulations have shown how the metal atom of the Pc influences the inner valence states of the molecules. The HOMO of the H2Pc and FePc is formed by mostly C2p states, whereas the HOMO of MnPc has mainly Mn3d character.

PES studies of H2Pc on Au(111) have revealed the influence of the surface on the adsorption of the monolayer. XAS studies indicate formation of ordered monolayer with the Pc ligands parallel to the surface and the change of the molecular tilt angle with increasing thicknesses. For LuPc2 adsorbed on Au(111), STM study demonstrates a formation of bilayer instead of a monolayer.

A comparison between the results of LuPc2 adsorbed on pristine or passivated Si(100)-2x1 confirmes the different reactivities of these surfaces: LuPc2 retains many molecular-like characters, when adsorbed on the innert passivated Si. Instead, on the more reactive pristine Si surface, the spectroscopic results have indicated a more significant interaction, possible hybridization and charge redistribution between the molecules and the surface. Moreover, STM images show a modification of the geometrical shape of the molecules, which are proposed to adsorb in two different geometries on the pristine Si surface.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2014. 51 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1119
Keyword
Phthalocyanines, silicon(100), Au(111), photoelectron spectroscopy, scanning tunneling microscopy, surface science, organic molecules on surface
National Category
Natural Sciences Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-217086 (URN)978-91-554-8867-3 (ISBN)
Public defence
2014-03-14, Häggsalen, Ångström Laboratory, Lägerhyddsvägen 1, Uppsala, 10:15 (English)
Opponent
Supervisors
Available from: 2014-02-21 Created: 2014-01-29 Last updated: 2014-04-29
2. Molecules and Light: A Journey into the World of Theoretical Spectroscopy
Open this publication in new window or tab >>Molecules and Light: A Journey into the World of Theoretical Spectroscopy
2016 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Two of the main technological challenges of the century are the production of clean energy, on the one hand, and the development of new materials for electronic and spintronic applications that could increase the speed and the storage capacity of regular electronic devices, on the other hand. Organic materials, including fullerenes, organic polymers and organic molecules with metal centres are promising candidates for low-cost, flexible and clean technologies that can address these challenges. A thorough description of the electronic properties of such materials is, therefore, crucial. The interaction of electromagnetic radiation with the molecule can provide the needed insight into the electronic and vibrational levels and on possible chemical interactions. In order to explain and interpret experimentally measured spectra, a good theoretical description of the particular spectroscopy is necessary. Within density functional theory (DFT), the current thesis discusses the theoretical tools used to describe the spectroscopic properties of molecules with emphasis on two classes of organic materials for photovoltaics, molecular electronics and spintronics. Specifically, the stability of the fullerene derivative PC60BM is investigated in connection with its use as an electron acceptor in organic solar cells and the valence band electronic structure of several transition metal phthalocyanines is studied for their possible application in electronics and spintronics. The spectroscopies discussed in the current work are: the photoelectron spectroscopy of the valence band, X-ray photoelectron spectroscopy of the core levels, near-edge X-ray absorption fine structure, Infrared and Raman vibrational spectroscopies

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2016. 109 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1393
Keyword
Theoretical spectroscopy, XPS, NEXAFS, PCBM, Metal phthalocyanine, Organic solar cells
National Category
Natural Sciences
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-300123 (URN)978-91-554-9630-2 (ISBN)
Public defence
2016-09-16, Polhemsalen, Ångström, Lägerhyddsvägen 1, Uppsala, 13:15 (English)
Opponent
Supervisors
Available from: 2016-08-26 Created: 2016-08-02 Last updated: 2016-09-20

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Bidermane, IevaBrumboiu, IuliaShariati Nilsson, Masumeh NinaHerper, HeikeEriksson, OlleSanyal, BiplabBrena, BarbaraPuglia, Carla

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