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Vibrational Effects in X-ray Absorption Spectra of Two-Dimensional Layered Materials
Linköpings universitet, Nationellt superdatorcentrum (NSC). Linköpings universitet, Tekniska fakulteten.
Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan.
Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.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 (engelsk)Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 123, nr 15, s. 9688-9692Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
ACS Publications , 2019. Vol. 123, nr 15, s. 9688-9692
HSV kategori
Identifikatorer
URN: urn:nbn:se:liu:diva-156490DOI: 10.1021/acs.jpcc.9b00179ISI: 000465488600005OAI: oai:DiVA.org:liu-156490DiVA, id: diva2:1306525
Merknad

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

Tilgjengelig fra: 2019-04-24 Laget: 2019-04-24 Sist oppdatert: 2019-07-01bibliografisk kontrollert

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Vibrational Effects in X-ray Absorption Spectra of Two-Dimensional Layered Materials(1175 kB)65 nedlastinger
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