Zs Rak et al 2009 J. Phys.: Condens. Matter 21 015504 doi:10.1088/0953-8984/21/1/015504
Zs Rak1, S D Mahanti1,4, Krishna C Mandal2 and Nils C Fernelius3
Show affiliationsUsing first principle electronic structure calculations within density functional theory and the supercell model, we have investigated the nature and formation energies of defect states associated with Ga and Te vacancies and Ge and Sn substitutional impurities in GaTe. We have also calculated the band structure of pure GaTe for comparison with systems with defects and also to find out the importance of spin–orbit interaction (SOI) on its band structure. We find that the top valence band at the Γ-point shifts up in energy by ~0.1 eV due to the mixing of Te px–py and pz bands, this splitting being considerably smaller than in atoms where it is ~0.8 eV. From an analysis of charge densities and band structures associated with the defect states, we find that most of them are strongly localized and lie deep in the band gap region. The calculated binding energy of the deep defect state and the ε(−1/−2) transition level associated with the Ga vacancy appears to be in good agreement with experiment. Formation energy calculations suggest that VGa is the preferred intrinsic defect in GaTe.
71.20.Nr Semiconductor compounds
71.15.Nc Total energy and cohesive energy calculations
71.70.Ej Spin-orbit coupling, Zeeman and Stark splitting, Jahn-Teller effect
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
Issue 1 (7 January 2009)
Received 29 July 2008, in final form 30 October 2008
Published 1 December 2008
Zs Rak et al 2009 J. Phys.: Condens. Matter 21 015504
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