First-principles studies of electronic,optical,and mechanical properties of γ-Bi2Sn2O7  

作　　者：胡朝浩 殷学辉 王殿辉 钟燕 周怀营 饶光辉 

机构地区：[1]Guangxi Key Laboratory of Information Materials, Guilin University of Electronic Technology, Guilin 541004, China [2]School of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin 541004, China [3]School of Materials Science and Engineering, Central South University, Changsha 410083, China

出　　处：《Chinese Physics B》2016年第6期523-527,共5页中国物理B（英文版）

基　　金：Project supported by the National Basic Research Program of China(Grant No.2014CB643703);the National Natural Science Foundation of China(Grant Nos.11164005,11464008,and 51401060);the Natural Science Foundation of Guangxi Zhuang Autonomous Region,China(Grant Nos.2014GXNSFGA118001 and 2012GXNSFGA060002);the Fund from Guangxi Provincial Key Laboratory of Information Materials of Guangxi Zhuang Autonomous Region,China(Grant Nos.1210908-215-Z and 131022-Z)

摘　　要：The detailed theoretical studies of electronic,optical,and mechanical properties of γ-Bi2Sn2O7 are carried out by using first-principle density functional theory calculations.Our calculated results indicate that γ-Bi2Sn2O7 is the p-type semiconductor with an indirect band gap of about 2.72 e V.The flat electronic bands close to the valence band maximum are mainly composed of Bi-6s and O-2p states and play a key role in determining the electrical properties of γ-Bi2Sn2O7.The calculated complex dielectric function and macroscopic optical constants including refractive index,extinction coefficient,absorption coefficients,reflectivity,and electron energy-loss function show that γ-Bi2Sn2O7 is an excellent light absorbing material.The analysis on mechanical properties shows that γ-Bi2Sn2O7 is mechanically stable and highly isotropic.The detailed theoretical studies of electronic,optical,and mechanical properties of γ-Bi2Sn2O7 are carried out by using first-principle density functional theory calculations.Our calculated results indicate that γ-Bi2Sn2O7 is the p-type semiconductor with an indirect band gap of about 2.72 e V.The flat electronic bands close to the valence band maximum are mainly composed of Bi-6s and O-2p states and play a key role in determining the electrical properties of γ-Bi2Sn2O7.The calculated complex dielectric function and macroscopic optical constants including refractive index,extinction coefficient,absorption coefficients,reflectivity,and electron energy-loss function show that γ-Bi2Sn2O7 is an excellent light absorbing material.The analysis on mechanical properties shows that γ-Bi2Sn2O7 is mechanically stable and highly isotropic.

关 键 词：γ-Bi2Sn2O7 electronic structure optical properties first-principle calculations 

分 类 号：O614.532[理学—无机化学]