First-principles study of defect properties of zinc blende MgTe

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$_{Te}$.