Zinc Telluride, a wide bandgap semiconductor, is a promising candidate material for a number of optoelectronic applications. It is important to accurately characterize the effects of point defects on this material and how they may impact its performance. In this work, GGA+U density functional theory calculations were employed to study point defects in ZnTe. Vacancies, interstitials, and anti-site defects were all considered. For each point defect five charge states were considered ranging from +2 to -2. It was found that $V_{\mathit{Zn}}^{-2}$, Zn_i²⁺ and Te_Zn²⁺ were the most stable defects. The zinc vacancy acted as a double acceptor introducing shallow acceptor levels 0.05 eV away from the valence band maximum mediating p-type conduction. The equilibrium concentration of holes was found to be about four orders of magnitude bigger than the free electron concentration under Te-rich conditions. An analysis of the kinetics of the stable defects showed that $V_{\mathit{Zn}}^0$ was the fastest diffusing defect with a migration energy of 0.97 eV. This study suggests that zinc vacancies and interstitials are the most relevant defects to account for in radiation damage studies on ZnTe and that devising strategies to limit the formation of such defects may be useful for extending the operational lifetime of the semiconductor device. This work also provides useful input parameters for higher scale defect evolution models to enable improved prediction of radiation damage which may ultimately inform the design for appropriate extenuation measures.

碲化锌是一种宽带隙半导体，是许多光电应用的有前途的候选材料。准确描述点缺陷对这种材料的影响以及它们如何影响其性能非常重要。在这项工作中，采用 GGA+U 密度泛函理论计算来研究 ZnTe 中的点缺陷。空缺、插页和反站点缺陷都被考虑在内。对于每个点缺陷，考虑从 +2 到 -2 的五个电荷状态。结果发现${五}_{\mathit{锌}}^{-2}$, Zn _i ²⁺和Te _Zn ²⁺是最稳定的缺陷。锌空位充当双受体，引入 距价带最大值0.05 eV的浅受体水平，介导p型传导。发现空穴的平衡浓度比富Te条件下的自由电子浓度大约四个数量级。对稳定缺陷的动力学分析表明，${五}_{\mathit{锌}}^0$是最快的扩散缺陷，迁移能量为 0.97  eV。这项研究表明，锌空位和间隙是在对 ZnTe 的辐射损伤研究中最相关的缺陷，并且设计限制此类缺陷形成的策略可能有助于延长半导体器件的使用寿命。这项工作还为更大规模的缺陷演化模型提供了有用的输入参数，以改进对辐射损伤的预测，这可能最终为设计提供适当的扩展措施。