The Interplay of Interstitial and Substitutional Copper in Zinc Oxide

Journal article

Hou, Q, Buckeridge, J., Walsh, A, Xie, Z., Lu, Y., Keal, T. W., Guan, J., Woodley, S. M., Catlow, C. R. A. and Sokol, A. A. (2021). The Interplay of Interstitial and Substitutional Copper in Zinc Oxide. Frontiers in Chemistry. 9, p. 780935. https://doi.org/10.3389/fchem.2021.780935
AuthorsHou, Q, Buckeridge, J., Walsh, A, Xie, Z., Lu, Y., Keal, T. W., Guan, J., Woodley, S. M., Catlow, C. R. A. and Sokol, A. A.
Abstract

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.

Year2021
JournalFrontiers in Chemistry
Journal citation9, p. 780935
PublisherFrontiers Media
Digital Object Identifier (DOI)https://doi.org/10.3389/fchem.2021.780935
Web address (URL)https://www.frontiersin.org/articles/10.3389/fchem.2021.780935/full?&utm_source=Email_to_authors_&utm_medium=Email&utm_content=T1_11.5e1_author&utm_campaign=Email_publication&field=&journalName=Frontiers_in_Chemistry&id=780935
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Print14 Dec 2021
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Accepted23 Nov 2021
Deposited10 Jan 2022
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Buckeridge et al. Reply:
Buckeridge, J., Catlow, C. R. A., Scanlon, D. O., Keal, T. W., Sherwood, P., Miskufova, M., Walsh, A., Woodley, S. M. and Sokol, A. A. (2015). Buckeridge et al. Reply: Physical Review Letters. 115 (2), p. 029702. https://doi.org/10.1103/PhysRevLett.115.029702
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