Abstract Aluminum nitride (AlN), as a new-generation ultraviolet light source, has drawn tremendous interest recently. However, one of the urgent problems is to improve its p-type conductivity. In this work, we propose that Zn and F co-doping is an effective strategy to achieve excellent p-type AlN through first-principles calculations. Nine transition metal (TM) elements from group 10 to 12 are selected to explore the potential dopants. ZnAl shows the lowest defect formation energy and transition level among the considered TMs. Interestingly, there is a closely relation between the strength of p-d hybridization and defect formation energy in the considered TM dopants. On the other hand, Zn and F co-doping (FN-3ZnAl) further decreases the defect formation energy and transition level, remarkably enhancing the solubility of Zn acceptor and carrier concentration (i.e. excellent p-type conductivity). These results are rationalized through the analysis of the projected density of states of doped systems.

中文翻译：

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通过过渡金属和氟掺杂调整氮化铝的 p 型电导率

摘要 氮化铝（AlN）作为新一代紫外光源，近年来引起了人们极大的兴趣。然而，亟待解决的问题之一是提高其 p 型导电性。在这项工作中，我们提出 Zn 和 F 共掺杂是通过第一性原理计算获得优异 p 型 AlN 的有效策略。选择 10 至 12 族的九种过渡金属 (TM) 元素来探索潜在的掺杂剂。ZnAl 在所考虑的 TM 中显示出最低的缺陷形成能和跃迁能级。有趣的是，在所考虑的 TM 掺杂剂中，pd 杂化强度与缺陷形成能之间存在密切关系。另一方面，Zn和F共掺杂（FN-3ZnAl）进一步降低了缺陷形成能和跃迁能级，显着提高 Zn 受体的溶解度和载流子浓度（即优异的 p 型导电性）。这些结果通过对掺杂系统的预计态密度的分析得到了合理化。