The Interplay of Interstitial and Substitutional Copper in Zinc Oxide

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 allo...

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Detalles Bibliográficos
Autores principales: 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.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2021
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8712339/
https://www.ncbi.nlm.nih.gov/pubmed/34970531
http://dx.doi.org/10.3389/fchem.2021.780935

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