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LOCALIZED STATES MODEL OF GeS2 GLASSES BASED ON ELECTRONIC STATES OF GenSm CLUSTERS CALCULATED BY USING TD-DFT METHOD

R. Holomb1,* , V. Mitsa1, P. Johansson2

Affiliation

  1. Uzhgorod National University, Research Institute of Solid State Physics and Chemistry, 54 Voloshyn str., Uzhgorod 88000, Ukraine
  2. Chalmers University of Technology, Department of Applied Physics, Göteborg 41296, Sweden

Abstract

The first-principles calculation based on time dependent – density functional theory (TD DFT) reveals the origin of the molecular electronic structure and its connection to the localized states of the g-GeS2(Ti). 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..

Keywords

Chalcogenide glasses, g-GeS2, Band-tail states, GenSm cluster, First-principles calculation, HOMO, LUMO, Time-dependent DFT.

Submitted at: July 4, 2005
Accepted at: July 21, 2005

Citation

R. Holomb, V. Mitsa, P. Johansson, LOCALIZED STATES MODEL OF GeS2 GLASSES BASED ON ELECTRONIC STATES OF GenSm CLUSTERS CALCULATED BY USING TD-DFT METHOD, Journal of Optoelectronics and Advanced Materials Vol. 7, Iss. 4, pp. 1881-1888 (2005)