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The interplay of interstitial and substitutional copper in zinc oxide

Hou, Qing, Buckeridge, John, Walsh, Aron, Xie, Zijuan, Lu, You, Keal, Thomas W., Guan, Jingcheng, Woodley, Scott M., Catlow, C. Richard A. ORCID: and Sokol, Alexey A. 2021. The interplay of interstitial and substitutional copper in zinc oxide. Frontiers in Chemistry 9 , 780935. 10.3389/fchem.2021.780935

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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.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Cardiff Catalysis Institute (CCI)
Additional Information: This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY)
Publisher: Frontiers Media
ISSN: 2296-2646
Funders: China Scholarship Council-UCL Joint Research Scholarship
Date of First Compliant Deposit: 25 January 2022
Date of Acceptance: 23 November 2021
Last Modified: 10 Nov 2022 10:27

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