SKM 2021 – wissenschaftliches Programm
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HL: Fachverband Halbleiterphysik
HL 19: Poster Session IV
HL 19.23: Poster
Donnerstag, 30. September 2021, 13:30–16:30, P
X-ray absorption fingerprints in LiCoO2 and CoO2 — •Daniel Duarte Ruiz and Caterina Cocchi — Carl von Ossietzky Universität Oldenburg, Institut für Physik, Oldenburg, Deutschland
LiCoO2 is a popular cathode material for Li-ion batteries, whereby X-ray absorption near-edge structure (XANES) is typically used to characterize electrodes in operando conditions. Identifying the spectral fingerprints of this compound and of its delithiated counterpart is therefore essential to provide references for the interpretation of the experimental spectra. In an ab initio work based on all-electron density functional theory and many-body perturbation theory (Bethe-Salpeter equation)[1], the XANES spectra of LiCoO2 and CoO2 are computed and analized for O K-edge as well as for the Co K- and L2,3-edges. With the adopted approach, we are able to assess that in all spectra, excitonic effects manifest themselves only via a red-shift on the absorption peaks. Clear signatures distinguishing binary and ternary compounds in the O K-edge and Co L2,3-edges spectra can be identified.
[1] C. Vorwerk et al. Electron. Struc. 1, 037001 (2019).