uu.seUppsala University Publications
Change search
ReferencesLink to record
Permanent link

Direct link
The electronic characterization of biphenylene-Experimental and theoretical insights from core and valence level spectroscopy
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Show others and affiliations
2015 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 142, no 7, 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.

Place, publisher, year, edition, pages
2015. Vol. 142, no 7, 074305
National Category
Other Physics Topics
URN: urn:nbn:se:uu:diva-251526DOI: 10.1063/1.4907723ISI: 000350547500018PubMedID: 25702013OAI: oai:DiVA.org:uu-251526DiVA: diva2:807144
Available from: 2015-04-22 Created: 2015-04-20 Last updated: 2016-04-29Bibliographically approved
In thesis
1. Complex Excitations in Advanced Functional Materials
Open this publication in new window or tab >>Complex Excitations in Advanced Functional Materials
2016 (English)Doctoral 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.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2016. 90 p.
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1365
X-ray Absorption Spectroscopy, Photoelectron Spectroscopy, Adsorption, Phthalocyanines, Biphenylene, Excitons, Functional Materials
National Category
Condensed Matter Physics
urn:nbn:se:uu:diva-282151 (URN)978-91-554-9543-5 (ISBN)
Public defence
2016-05-13, Å80101, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 09:15 (English)
Available from: 2016-04-22 Created: 2016-04-03 Last updated: 2016-04-29

Open Access in DiVA

No full text

Other links

Publisher's full textPubMed

Search in DiVA

By author/editor
Luder, JohannSanyal, BiplabEriksson, OlleBrena, BarbaraPuglia, Carla
By organisation
Materials TheoryMolecular and condensed matter physics
In the same journal
Journal of Chemical Physics
Other Physics Topics

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 645 hits
ReferencesLink to record
Permanent link

Direct link