中国物理B ›› 2016, Vol. 25 ›› Issue (6): 67801-067801.doi: 10.1088/1674-1056/25/6/067801

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

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

Chao-Hao Hu(胡朝浩), Xue-Hui Yin(殷学辉), Dian-Hui Wang(王殿辉), Yan Zhong(钟燕), Huai-Ying Zhou(周怀营), Guang-Hui Rao(饶光辉)   

  1. 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
  • 收稿日期:2016-01-13 修回日期:2016-02-26 出版日期:2016-06-05 发布日期:2016-06-05
  • 通讯作者: Chao-Hao Hu E-mail:chaohao.hu@guet.edu.cn
  • 基金资助:

    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).

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

Chao-Hao Hu(胡朝浩)1,2, Xue-Hui Yin(殷学辉)1,2, Dian-Hui Wang(王殿辉)3, Yan Zhong(钟燕)1,2, Huai-Ying Zhou(周怀营)1,2, Guang-Hui Rao(饶光辉)1,2   

  1. 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
  • Received:2016-01-13 Revised:2016-02-26 Online:2016-06-05 Published:2016-06-05
  • Contact: Chao-Hao Hu E-mail:chaohao.hu@guet.edu.cn
  • Supported by:

    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).

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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 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.

关键词: γ-Bi2Sn2O7, electronic structure, optical properties, first-principle calculations

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.

Key words: γ-Bi2Sn2O7, electronic structure, optical properties, first-principle calculations

中图分类号:  (Optical properties of bulk materials and thin films)

  • 78.20.-e
62.20.-x (Mechanical properties of solids) 71.20.-b (Electron density of states and band structure of crystalline solids)