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Vibrational Effects in X-ray Absorption Spectra of Two-Dimensional Layered Materials
Linköping University, National Supercomputer Centre (NSC). Linköping University, Faculty of Science & Engineering.
Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-0317-0190
Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Zum Großen Windkanal 6, 12489 Berlin, Germany.
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2019 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 123, no 15, p. 9688-9692Article in journal (Refereed) Published
Abstract [en]

With the examples of the C K-edge in graphite and the B K-edge in hexagonal boron nitride, we demonstrate the impact of vibrational coupling and lattice distortions on the X-ray absorption near-edge structure (XANES) in two-dimensional layered materials. Theoretical XANES spectra are obtained by solving the Bethe–Salpeter equation of many-body perturbation theory, including excitonic effects through the correlated motion of the core hole and excited electron. We show that accounting for zero-point motion is important for the interpretation and understanding of the measured X-ray absorption fine structure in both materials, in particular for describing the σ*-peak structure.

Place, publisher, year, edition, pages
ACS Publications , 2019. Vol. 123, no 15, p. 9688-9692
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:liu:diva-156490DOI: 10.1021/acs.jpcc.9b00179ISI: 000465488600005OAI: oai:DiVA.org:liu-156490DiVA, id: diva2:1306525
Note

Funding agencies:  Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]; Knut and Alice Wallenbergs Foundation; Swedish Energy Research [43606-1]; Carl Trygger Foundation [CTS16:303, CTS14:310]; JSPS KA

Available from: 2019-04-24 Created: 2019-04-24 Last updated: 2019-07-01Bibliographically approved

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Olovsson, WeineMagnuson, Martin

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