Local versus global electronic properties of chalcopyrite alloys: X-ray absorption spectroscopy and ab initio calculations - Université Claude Bernard Lyon 1 Accéder directement au contenu
Article Dans Une Revue Journal of Applied Physics Année : 2014

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

Résumé

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 et 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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