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论文类型：期刊论文

发表时间：2010-03-01

发表刊物：JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

收录刊物：SCIE、EI

卷号：71

期号：3

页面范围：336-339

ISSN号：0022-3697

关键字：Semiconductors; ab initio calculations; Electronic structure

摘要：An ab initio calculation based on density functional theory is applied to study the doping stability and electronic structure of wurtzite Zn1-xCdxO alloys. It is found that the different alloy configurations of Zn1-xCdxO with a given Cd content are possible thermodynamically, but having different band gaps. With increasing Cd content, the formation enthalpy of Zn1-xCdxO alloy increases sharply. The Cd-content dependence of the band-gap values can be fitted with a second-order polynomial. The reduction of band gap can be attributed to the contributions of the hybridization of Zn-4s and Cd-5s, the enhancement of p-d repulsion, and the tensile strain due to Cd-doping. (C) 2009 Elsevier Ltd. All rights reserved.