Vacancy defects in indium oxide: An ab-initio study

被引：57

作者：

Reunchan, Pakpoom ^{[1
,2
,3
]}

Zhou, Xin ^{[3
,4
]}

Limpijumnong, Sukit ^{[1
,2
,5
]}

Janotti, Anderson ^{[6
]}

Van de Walle, Chris G. ^{[6
]}

机构：

[1] Suranaree Univ Technol, Sch Phys, Nakhon Ratchasima 30000, Thailand

[2] Synchrotron Light Res Inst, Nakhon Ratchasima 30000, Thailand

[3] Asia Pacific Ctr Theoret Phys, Pohang 790784, Gyeongbuk, South Korea

[4] Pohang Univ Sci & Technol, Dept Phys, Pohang 790784, Gyeongbuk, South Korea

[5] Commiss Higher Educ, Thailand Ctr Excellence Phys ThEP Ctr, Bangkok 10400, Thailand

[6] Univ Calif Santa Barbara, Dept Mat, Santa Barbara, CA 93106 USA

来源：

CURRENT APPLIED PHYSICS | 2011年 / 11卷 / 03期

关键词：

First-principles calculations; Vacancy defects; Indium oxide; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; SN-DOPED IN2O3; ELECTRICAL-PROPERTIES; OPTICAL-PROPERTIES; SINGLE-CRYSTALS; BASIS-SET; FILMS; SURFACE;

D O I：

10.1016/j.cap.2011.03.051

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First-principles density functional theory is employed to study the electrical behavior of oxygen and indium vacancies in indium oxide (In(2)O(3)). The oxygen vacancy is found to be a double donor. The indium vacancy is a triple acceptor, which >can be a compensation center in n-type In(2)O(3), leading to n-type carrier reduction. However, its high formation energy under p-type conditions makes it unlikely to be a source of p-type carriers by itself. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：S296 / S300

页数：5

共 28 条

[1] PROJECTOR AUGMENTED-WAVE METHOD [J].