Understanding the presence of vacancy clusters in ZnO from a kinetic perspective
- Korea Research Institute of Standards and Science, Daejeon 305-340 (Korea, Republic of)
- Research Center for Dielectric and Advanced Matter Physics, Pusan National University, Busan 609-735 (Korea, Republic of)
- Pacific Northwest National Laboratory, MS K8-93, P.O. Box 999, Richland, Washington 99352 (United States)
Vacancy clusters have been observed in ZnO by positron-annihilation spectroscopy (PAS), but detailed mechanisms are unclear. This is because the clustering happens in non-equilibrium conditions, for which theoretical method has not been well established. Combining first-principles calculation and kinetic Monte Carlo simulation, we determine the roles of non-equilibrium kinetics on the vacancies clustering. We find that clustering starts with the formation of Zn and O vacancy pairs (V{sub Zn} − Vo), which further grow by attracting additional mono-vacancies. At this stage, vacancy diffusivity becomes crucial: due to the larger diffusivity of V{sub Zn} compared to V{sub O}, more V{sub Zn}-abundant clusters are formed than V{sub O}-abundant clusters. The large dissociation energy barriers, e.g., over 2.5 eV for (V{sub Zn} − Vo), suggest that, once formed, it is difficult for the clusters to dissociate. By promoting mono-vacancy diffusion, thermal annealing will increase the size of the clusters. As the PAS is insensitive to V{sub O} donor defects, our results suggest an interpretation of the experimental data that could not have been made without the in-depth calculations.
- OSTI ID:
- 22303851
- Journal Information:
- Applied Physics Letters, Vol. 104, Issue 25; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0003-6951
- Country of Publication:
- United States
- Language:
- English
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