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- Olovsson, Weine, 1975-, et al.
(author)
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Vibrational Effects in X-ray Absorption Spectra of Two-Dimensional Layered Materials
- 2019
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In: The Journal of Physical Chemistry C. - : ACS Publications. - 1932-7447 .- 1932-7455. ; 123:15, s. 9688-9692
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Journal article (peer-reviewed)abstract
- 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.
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