| First-principles studies of electronic,optical,and mechanical properties of γ-Bi_2Sn_2O_7 |
| |
| 引用本文： | 胡朝浩,殷学辉,王殿辉,钟燕,周怀营,饶光辉. First-principles studies of electronic,optical,and mechanical properties of γ-Bi_2Sn_2O_7[J]. 中国物理 B, 2016, 25(6): 67801-067801. DOI: 10.1088/1674-1056/25/6/067801 |
| |
| 作者姓名： | 胡朝浩 殷学辉 王殿辉 钟燕 周怀营 饶光辉 |
| |
| 作者单位： | 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 |
| |
| 基金项目： | 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), and 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-Bi_2Sn_2O_7 are carried out by using first-principle density functional theory calculations.Our calculated results indicate that γ-Bi_2Sn_2O_7 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-Bi_2Sn_2O_7.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-Bi_2Sn_2O_7 is an excellent light absorbing material.The analysis on mechanical properties shows that γ-Bi_2Sn_2O_7 is mechanically stable and highly isotropic.
|
| 收稿时间： | 2016-01-13 |
First-principles studies of electronic,optical, and mechanical properties of γ-Bi2Sn2O7 |
| |
| Affiliation: | 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 |
| |
| Abstract: | 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 eV. 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. |
| |
| Keywords: | γ-Bi2Sn2O7 electronic structure optical properties first-principle calculations |
| 本文献已被 CNKI 等数据库收录！ |
| 点击此处可从《中国物理 B》浏览原始摘要信息 |
|
点击此处可从《中国物理 B》下载免费的PDF全文 |
|
