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

R. Holomb ; V. Mitsa ; Patrik Johansson (Institutionen för teknisk fysik, Kondenserade materiens fysik)
Journal of Optoelectronics and Advanced Materials (1454-4164). Vol. 7 (2005), 4, p. 1881-1888.
[Artikel, refereegranskad vetenskaplig]

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.



Denna post skapades 2006-08-28. Senast ändrad 2014-12-09.
CPL Pubid: 11909

 

Institutioner (Chalmers)

Institutionen för teknisk fysik, Kondenserade materiens fysik (1900-2015)

Ämnesområden

Teknisk fysik

Chalmers infrastruktur