The Interplay of Interstitial and Substitutional Copper in Zinc Oxide

Qing Hou, John Buckeridge, Aron Walsh, Zijuan Xie, You Lu, Thomas W. Keal, Jingcheng Guan, Scott M. Woodley, C. Richard A. Catlow, Alexey A. Sokol

Research output: Contribution to journalArticlepeer-review

6 Scopus citations


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.

Original languageEnglish
Article number780935
JournalFrontiers in Chemistry
StatePublished - 14 Dec 2021

Bibliographical note

Publisher Copyright:
Copyright © 2021 Hou, Buckeridge, Walsh, Xie, Lu, Keal, Guan, Woodley, Catlow and Sokol.


  • copper
  • defects
  • dopant
  • hybrid QM/MM
  • zinc oxide


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