The Interplay of Interstitial and Substitutional Copper in Zinc Oxide.
The Interplay of Interstitial and Substitutional Copper in Zinc Oxide.
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DOI：
10.3389/fchem.2021.780935
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发表时间：
2021
影响因子：
5.5
通讯作者：
Sokol AA
中科院分区：
文献类型：
--
作者：
Hou Q;Buckeridge J;Walsh A;Xie Z;Lu Y;Keal TW;Guan J;Woodley SM;Catlow CRA;Sokol AA
据报道，铜杂质对块体氧化锌的电学和光学性质有重要影响。在这项工作中，我们利用混合量子力学/分子力学(QM/MM)嵌入的团簇计算方法研究了铜在氧化锌中的缺陷性质，该方法基于多区域方法，允许我们在真实稀疏极限下模拟缺陷，并以准确和一致的方式描述极化效应。我们计算了铜杂质的电子结构、能量和几何构型，包括代位和间隙组态，并分析了它们对电子结构的影响。在环境条件下，CuZn是D9态的主要缺陷，在电子上仍然是被动的。然而，我们发现，当我们接近典型的真空条件时，间隙铜缺陷变得重要，并且可以起到电子陷阱的作用。
Cu impurities are reported to have significant effects on the electrical and optical properties of bulk ZnO. In this work, we study the defect properties of Cu in ZnO using hybrid quantum mechanical/molecular mechanical (QM/MM)–embedded cluster calculations based on a multi-region approach that allows us to model defects at the true dilute limit, with polarization effects described in an accurate and consistent manner. We compute the electronic structure, energetics, and geometries of Cu impurities, including substitutional and interstitial configurations, and analyze their effects on the electronic structure. Under ambient conditions, CuZn is the dominant defect in the d9 state and remains electronically passive. We find that, however, as we approach typical vacuum conditions, the interstitial Cu defect becomes significant and can act as an electron trap.