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Accurate determination of the valence band edge in hard x-ray photoemission spectra using GW theory
Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.;Univ London Imperial Coll Sci Technol & Med, Dept Phys, London SW7 2AZ, England.;Univ London Imperial Coll Sci Technol & Med, Dept Mat, London SW7 2AZ, England.;Univ London Imperial Coll Sci Technol & Med, Thomas Young Ctr Theory & Simulat Mat, London SW7 2AZ, England..
Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.;Univ Calif Davis, Dept Phys, Davis, CA 95616 USA.;Forschungszentrum Julich, Peter Gruenberg Inst 6, D-52425 Julich, Germany..
Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.;Univ Calif Davis, Dept Phys, Davis, CA 95616 USA..
Deutsch Elektronen Synchrotron DESY, Photon Sci, Notkestr 85, D-22607 Hamburg, Germany..
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2016 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 119, no 16, 165703Article in journal (Refereed) PublishedText
Abstract [en]

We introduce a new method for determining accurate values of the valence-band maximum in x-ray photoemission spectra. Specifically, we align the sharpest peak in the valence-band region of the experimental spectrum with the corresponding feature of a theoretical valence-band density of states curve from ab initio GW theory calculations. This method is particularly useful for soft and hard x-ray photoemission studies of materials with a mixture of valence-band characters, where strong matrix element effects can render standard methods for extracting the valence-band maximum unreliable. We apply our method to hydrogen-terminated boron-doped diamond, which is a promising substrate material for novel solar cell devices. By carrying out photoemission experiments with variable light polarizations, we verify the accuracy of our analysis and the general validity of the method. Published by AIP Publishing.

Place, publisher, year, edition, pages
2016. Vol. 119, no 16, 165703
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-298246DOI: 10.1063/1.4947594ISI: 000375929900044OAI: oai:DiVA.org:uu-298246DiVA: diva2:945547
Funder
Swedish Research Council
Available from: 2016-07-01 Created: 2016-07-01 Last updated: 2016-07-01Bibliographically approved

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Pálsson, Gunnar Karl
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