Local versus global electronic properties of chalcopyrite alloys: X-ray absorption spectroscopy and ab initio calculations - Archive ouverte HAL Access content directly
Journal Articles Journal of Applied Physics Year : 2014

Local versus global electronic properties of chalcopyrite alloys: X-ray absorption spectroscopy and ab initio calculations

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Abstract

Element-specific unoccupied electronic states of Cu(In, Ga)S2 were studied as a function of the In/Ga ratio by combining X-ray absorption spectroscopy with density functional theory calculations. The S absorption edge shifts with changing In/Ga ratio as expected from the variation of the band gap. In contrast, the cation edge positions are largely independent of composition despite the changing band gap. This unexpected behavior is well reproduced by our calculations and originates from the dependence of the electronic states on the local atomic environment. The changing band gap arises from a changing spatial average of these localized states with changing alloy composition.
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Dates and versions

hal-02309418 , version 1 (04-02-2021)

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Rafael Sarmiento-Perez, Silvana Botti, C. S. Schnohr, I. Lauermann, A. Rubio, et al.. Local versus global electronic properties of chalcopyrite alloys: X-ray absorption spectroscopy and ab initio calculations. Journal of Applied Physics, 2014, 116, pp.093703. ⟨10.1063/1.4893579⟩. ⟨hal-02309418⟩
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