First-principles study of electronic and optical properties in wurtzite Zn1-xCuxO

被引：18

作者：

Zhao Long ^{[1
]}

Lu Peng-Fei ^{[1
]}

Yu Zhong-Yuan ^{[1
]}

Liu Yu-Min ^{[1
]}

Wang Dong-Lin ^{[1
]}

Ye Han ^{[1
]}

机构：

[1] Beijing Univ Posts & Telecommun, Key Lab Informat Photon & Opt Commun, Minist Educ, Beijing 100876, Peoples R China

来源：

CHINESE PHYSICS B | 2010年 / 19卷 / 05期

基金：

国家高技术研究发展计划(863计划); 中国国家自然科学基金;

关键词：

density functional theory; Cu-doped ZnO; electronic structure; optical properties; ZNO;

D O I：

10.1088/1674-1056/19/5/056104

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We perform a first-principles simulation to study the electronic and optical properties of wurtzite Zn1-xCuxO. The simulations are based upon the Perdew-Burke-Ernzerhof form of generalised gradient approximation within the density functional theory. Calculations are carried out in different concentrations. With increasing Cu concentration, the band gap of Zn1-xCuxO decreases due to the shift of valence band. The imaginary part of the dielectric function indicates that the optical transition between O 2p states in the highest valence band and Zn 4s states in the lowest conduction band shifts to the low energy range as the Cu concentration increases. Besides, it is shown that the insertion of Cu atom leads to redshift of the optical absorption edge. Meanwhile, the optical constants of pure ZnO and Zn0.75Cu0.25O, such as loss function, refractive index and reflectivity, are discussed.

引用

页码：0561041 / 0561047

页数：7

共 35 条

[1] The effect of thermal annealing on photoelectrochemical responses of WO3 thin films [J].