First-principles studies of electronic, optical, and mechanical properties ofγ-Bi2Sn2O7
| Autor: | Chaohao Hu, Huaiying Zhou, Guanghui Rao, Yan Zhong, Dianhui Wang, Xue-Hui Yin |
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| Rok vydání: | 2016 |
| Předmět: |
Materials science
business.industry Isotropy General Physics and Astronomy 02 engineering and technology Electron Molar absorptivity 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics 0104 chemical sciences Semiconductor Optoelectronics Density functional theory Direct and indirect band gaps 0210 nano-technology business Absorption (electromagnetic radiation) Refractive index |
| Zdroj: | Chinese Physics B. 25:067801 |
| ISSN: | 1674-1056 |
| DOI: | 10.1088/1674-1056/25/6/067801 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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