Electronic Structure and Optical Properties of Antimony-Doped SnO_2 from First-Principle Study  

作　　者：LU Peng-Fei SHEN Yue YU Zhong-Yuan ZHAO Long LI Qiong-Yao MA Shi-Jia HAN Li-Hong LIU Yu-Min 芦鹏飞;沈阅;俞重远;赵龙;李琼瑶;马世甲;韩利红;刘玉敏(Key Laboratory of Information Photonics and Optical Communications,Beijing University of Posts and Telecommunications,Ministry of Education,Beijing 100876,China)

机构地区：[1]Key Laboratory of Information Photonics and Optical Communications,Beijing University of Posts and Telecommunications,Ministry of Education,Beijing 100876,China

出　　处：《Communications in Theoretical Physics》2012年第1期145-150,共6页理论物理通讯（英文版）

基　　金：Supported by the Fundamental Research Funds for the Central Universities under Grant No. BUPT2009RC0412;the National Natural Science Foundation of China under Grant Nos. 60908028 and 60971068

摘　　要：A first-principles study has been performed to calculate the electronic and optical properties of the SbxSn1xO system.The simulations are based upon the method of generalized gradient approximations with the Perdew-Burke-Ernzerhof form in the framework of density functional theory.The supercell structure shows a trend from expanding to shrinking with the increasing Sb concentration.The increasing Sb concentration induces the band gap narrowing.Optical transition has shifted to the low energy range with increasing Sb concentration.Other important optical constants such as the dielectric function,reflectivity,refractive index,and electron energy loss function for Sb-doped SnO2 are discussed.The optical absorption edge of SnO2 doped with Sb also shows a redshift.

关 键 词：first-principle methods Sb-doped SnO2 electronic structure optical properties 

分 类 号：O472.3[理学—半导体物理]