Structural and electronic properties of magnesium zinc oxide alloy with different Mg content and different configurations are studied by density functional theory. The energy track of rocksalt and wurtzite phases of MgZnO with different Mg content indicates that below 63% the wurtzite phase is energetically stable and above 63% the rocksalt phase is stable. Distribution of Mg in the MgZnO alloy is important to understand the phase segregation. By analyzing the distribution of Mg in the MgZnO alloy, we find that the energy required for two Mg to stay together is slightly larger than that for two Mg to stay apart, meaning that Mg has the potential to be uniformly distributed in the MgZnO alloy. By comparing with other dopants, we find that Mg introduces smaller lattice distortion. The corresponding electronic properties are studied by analyses of the density of state and the band structure. From the decomposed-projected band structure, we find that the energy level of O 2 p orbitals is modulated to lower energy by introducing Mg, indicating that the enlargement of the band gap is partly caused by the subsidence of the valence band. For comparison, Cd modulates O 2 p orbitals to a higher energy level, consistent with the presence of a narrow band gap.

中文翻译：

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DFT研究MgZnO合金的结构和电子性能

利用密度泛函理论研究了不同镁含量和不同构型的镁锌氧化物合金的结构和电子性能。Mg含量不同的MgZnO的岩盐和纤锌矿相的能量轨迹表明，纤锌矿相在63％以下是能量稳定的，而63％以上在岩盐相是稳定的。MgZnO合金中Mg的分布对于理解相偏析很重要。通过分析MgZnO合金中Mg的分布，我们发现两个Mg保持在一起所需的能量略大于两个Mg保持在一起所需的能量，这意味着Mg可以在MgZnO合金中均匀分布。通过与其他掺杂剂比较，我们发现Mg引入了较小的晶格畸变。通过分析态密度和能带结构来研究相应的电子性质。从分解投影带结构中，我们发现O 2的能级 通过引入Mg， p 轨道被调制为较低的能量，这表明带隙的增大部分是由价带的下沉引起的。为了比较，Cd将O 2 p 轨道调制 到更高的能级，这与窄带隙的存在相一致。