Release Time:2019-03-09  Hits:

Indexed by: Journal Article

Date of Publication: 2010-03-01

Journal: JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Included Journals: EI、SCIE

Volume: 71

Issue: 3

Page Number: 336-339

ISSN: 0022-3697

Key Words: Semiconductors; ab initio calculations; Electronic structure

Abstract: 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.