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

被引：18

作者：

Bhat, Soumya S. ^{[1
]}

Waghmare, Umesh V. ^{[2
]}

Ramamurty, Upadrasta ^{[1
,3
]}

机构：

[1] Indian Inst Sci, Dept Mat Engn, Bangalore 560012, Karnataka, India

[2] Jawaharlal Nehru Ctr Adv Sci Res, Theoret Sci Unit, Bangalore 560064, Karnataka, India

[3] King Abdulaziz Univ, Ctr Excellence Adv Mat Res, Jeddah 21589, Saudi Arabia

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2015年 / 99卷

关键词：

First-principles; Zinc oxide; Oxygen vacancy; Elastic properties; Formation energy; Anisotropy; NATIVE POINT-DEFECTS; SINGLE-CRYSTAL; BRILLOUIN-SCATTERING; TITANIUM CARBIDES; ZNO; NITRIDES; HYDROXYAPATITE; APPROXIMATION; TEMPERATURES; CONSTANTS;

D O I：

10.1016/j.commatsci.2014.12.005

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页码：133 / 137

页数：5

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