Localized States Model of GeS2 Glasses Based on Electronic States of GenSm Clusters Calculated by Using TD-DFT Method

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The first-principles calculation based on time dependent - density functional theory (TDDFT) reveals the origin of the molecular electronic structure and its connection to the localized states of the g-GeS2(T-i). The band gaps computed for GenSm clusters representing the local structures and their correlation to the experimental band gaps of g-GexS100-x together with possible model of band-tail states of g-GeS2 have been discussed. According to the observed results we propose to consider the band-gap states of g-GexS100-x as superposition of electronic states of GenSm clusters. The type and concentration of these clusters are compositionally-dependent and influenced by technological conditions used for glass preparation.

Mitsa, V. (author)
Johansson, Patrik,1969Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)jpatrik (author)
Chalmers tekniska högskola (creator_code:org_t)

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