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Proceedings Paper

Theoretical studies of defect states in GaSe and GaTe
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Paper Abstract

We have investigated the electronic structures of bulk GaSe and GaTe as well as the nature of defect states associated with substitutional impurities and vacancies in GaSe and GaTe. These calculations were done using <i>ab initio</i> density functional theory and supercell models. We find that the Ga-Ga dimers play an important role in the formation of defect states. Analysis of the charge densities and the band structures associated with the defect states indicates that they are strongly localized. Theoretical results are in good agreement with experiment for CdGa and VGa in GaSe and for VGa in GaTe. The effect of spin-orbit interaction on the band structure of GaTe has been investigated; it is found that the top valence bands at the Γ-point shift up in energy by ~ 0.1 eV due to the mixing of Te px-py and pz bands.

Paper Details

Date Published: 4 September 2008
PDF: 12 pages
Proc. SPIE 7079, Hard X-Ray, Gamma-Ray, and Neutron Detector Physics X, 70790Q (4 September 2008); doi: 10.1117/12.796229
Show Author Affiliations
Zsolt Rak, Michigan State Univ. (United States)
S. D. Mahanti, Michigan State Univ. (United States)
Krishna C. Mandal, EIC Labs., Inc. (United States)
N. C. Fernelius, Air Force Research Lab. (United States)


Published in SPIE Proceedings Vol. 7079:
Hard X-Ray, Gamma-Ray, and Neutron Detector Physics X
Arnold Burger; Larry A. Franks; Ralph B. James, Editor(s)

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