Acceptor and donor ionization energy levels in O-doped ZnTe AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2010.05.023

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The O-doped ZnTe (ZnTe1−xOx) 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 ZnTe1−xOx 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.