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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.
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 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-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.