Abstract
The O-doped ZnTe (ZnTe 1− x O x ) alloys present induce levels through O doping into the host semiconductor gap. ZnTe usually crystallizes in the zinc-blend structure and ZnO in the wurtzite structure under normal conditions. Therefore two possible ZnTe 1− x O x phases may coexist, although in different proportions, depending on experimental growth conditions. We present total energy calculations and analyze some of their electronic properties with respect to: the two ordered wurtzite and zinc-blende structures, the concentration ( x from 0.0078 to 0.5), the localized basis set (from single-zeta to quadruple-zeta with polarization basis sets), and the variation of the ionization levels with x and with the distance O–Zn.
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