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Effect of oxygen vacancies on the elastic properties of zinc oxide: A first-principles investigation

Bhat, Soumya S and Waghmare, Umesh V and Ramamurty, Upadrasta (2015) Effect of oxygen vacancies on the elastic properties of zinc oxide: A first-principles investigation. In: COMPUTATIONAL MATERIALS SCIENCE, 99 . pp. 133-137.

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Official URL: http://dx.doi.org/10.1016/j.commatsci.2014.12.005


The effect of oxygen vacancies on the elastic properties of zinc oxide (ZnO) is examined using first-principles calculations based on density functional theory. Formation energies of vacancies in different types of oxygen deficient structures were analyzed to ascertain their stability. This analysis reveals that the doubly-charged oxygen vacancy under zinc-rich growth conditions is the most stable. Results show considerable degradation of some of the elastic moduli due to the presence of oxygen vacancies, which is in agreement with recent experiments. The decrease observed in elastic constants is more pronounced with increase in vacancy concentration. Further, the charge state of the defect structure was found to influence the shear elastic constants. Evaluation of elastic anisotropy of stoichiometric and oxygen deficient ZnO indicates the significant anisotropy in elastic properties and stiff c-axis orientation. (C) 2014 Elsevier B.V. All rights reserved.

Item Type: Journal Article
Additional Information: Copy right for this article belongs to the ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Keywords: First-principles; Zinc oxide; Oxygen vacancy; Elastic properties; Formation energy; Anisotropy
Department/Centre: Division of Mechanical Sciences > Materials Engineering (formerly Metallurgy)
Date Deposited: 20 Apr 2015 07:00
Last Modified: 20 Apr 2015 07:00
URI: http://eprints.iisc.ac.in/id/eprint/51231

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