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Updated: May 30, 2026

Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing
Published on: June 9, 2023
First-principles study of diffusion of oxygen vacancies and interstitials in ZnO
Gui-Yang Huang1, Chong-Yu Wang, Jian-Tao Wang
1Department of Physics, Tsinghua University, Beijing 100084, People's Republic of China.
Abstract:
A comprehensive investigation of oxygen vacancy and interstitial diffusion in ZnO has been performed using ab initio total energy calculations with both the local density approximation (LDA) and the generalized gradient approximation (GGA). Based on our calculation results, oxygen octahedral interstitials are fast diffusers, contributing to annealing processes, as well as being responsible for the self-diffusion of oxygen for n-type ZnO, and oxygen vacancies are responsible for the self-diffusion of oxygen for p-type ZnO.
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