Theoretical studies of defect states in GaSe and GaTe

Zsolt Rak; S. D. Mahanti; Krishna C. Mandal; N. C. Fernelius

doi:10.1117/12.796229

4 September 2008 Theoretical studies of defect states in GaSe and GaTe

Zsolt Rak, S. D. Mahanti, Krishna C. Mandal, N. C. Fernelius

Proceedings Volume 7079, Hard X-Ray, Gamma-Ray, and Neutron Detector Physics X; 70790Q (2008) https://doi.org/10.1117/12.796229
Event: Optical Engineering + Applications, 2008, San Diego, California, United States

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 Cd_Ga and V_Ga in GaSe and for V_Ga 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 p_x-p_y and p_z bands.

Citation Download Citation

Zsolt Rak, S. D. Mahanti, Krishna C. Mandal, and N. C. Fernelius "Theoretical studies of defect states in GaSe and GaTe", Proc. SPIE 7079, Hard X-Ray, Gamma-Ray, and Neutron Detector Physics X, 70790Q (4 September 2008); https://doi.org/10.1117/12.796229

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