Hou Qing, Buckeridge John, Walsh Aron, Xie Zijuan, Lu You, Keal Thomas W, Guan Jingcheng, Woodley Scott M, Catlow C Richard A, Sokol Alexey A
Institute of Photonic Chips, University of Shanghai for Science and Technology, Shanghai, China.
School of Materials and Chemistry, University of Shanghai for Science and Technology, Shanghai, China.
Front Chem. 2021 Dec 14;9:780935. doi: 10.3389/fchem.2021.780935. eCollection 2021.
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, Cu is the dominant defect in the d 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.
据报道，铜杂质对块状氧化锌的电学和光学性质有显著影响。在这项工作中，我们基于多区域方法，使用混合量子力学/分子力学（QM/MM）嵌入簇计算来研究氧化锌中铜的缺陷性质，该方法使我们能够在真实稀释极限下对缺陷进行建模，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、能量学和几何结构，包括替代和间隙构型，并分析了它们对电子结构的影响。在环境条件下，铜是d态中的主要缺陷，并且在电子方面保持惰性。然而，我们发现随着接近典型的真空条件，间隙铜缺陷变得显著，并且可以充当电子陷阱。
