Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 123, Issue 15, Pages 9688-9692Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.9b00179
Keywords
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Funding
- 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 KAKENHI [26630295, 26249092, 25106005]
- Deutsche Forschungsgemeinschaft [SFB 658, SFB 951]
- SNIC
- Grants-in-Aid for Scientific Research [26630295] Funding Source: KAKEN
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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 sigma*-peak structure.
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