First-principles study of defect properties of zinc blende MgTe

Abstract

We studied the general chemical trends of defect formation in MgTe using first-principles band structure methods. The formation energies and transition energy levels of intrinsic defects and extrinsic impurities and some defect complexes in zinc blende MgTe were calculated systematically using a new hybrid scheme. The limiting factors for p-and n-type doping in MgTe were investigated. Possible solutions to overcome the doping limitation of MgTe are proposed. The best p-type dopant is suggested to be N with nonequilibrium growth process and the best n-type dopant is suggested to be I with its doping complex V Mg + 4I Te

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