Abstract
The VASP (Vienna Ab-initio Simulation Package) that based on the density-functional theory (DFT) method combined with local density approximation (LDA) is used to calculate the lattice parameters, band gap, and formation enthalpy of Zn1- x Mg x O alloy taking all the doping configurations into account. The calculation results indicate that the average parameters of wurtzite ( wz ) Zn1- x Mg x O alloy, a and c , don’t follow the Vergard’s law. With increasing the Mg content, the band gap is increased and the variation of band gap can be fitted by E g=3.43+2.24 x +0.68 x 2, which is in agreement with the experimental results. The difference of E g values in different doping configurations is the main reasons to widen the photoluminescence spectra of Zn1- x Mg x O alloy. By comparing the formation enthalpy of wurtzite Zn1- x Mg x O with those of zinc blende and rocksalt Zn1- x Mg x O alloys, we find that the Zn1- x Mg x O alloy will transit from wurtzite phase into rocksalt beyond x =37.5% and wurtzite Zn1- x Mg x O phase can be coexistence with that phase of zinc blende Zn1- x Mg x O alloys at special growth condition.
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