First-principles study of vacancy-assisted impurity diffusion in ZnO
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چکیده
Articles you may be interested in Understanding the presence of vacancy clusters in ZnO from a kinetic perspective Appl. Size effects on formation energies and electronic structures of oxygen and zinc vacancies in ZnO nanowires: A first-principles study
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First principles analysis of the stability and diffusion of oxygen vacancies in metal oxides.
Oxygen vacancies in metal oxides are known to determine their chemistry and physics. The properties of neutral oxygen vacancies in metal oxides of increasing complexity (MgO, CaO, alpha-Al2O3, and ZnO) have been studied using density functional theory. Vacancy formation energies, vacancy-vacancy interaction, and the barriers for vacancy migration are determined and rationalized in terms of the ...
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