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

Autor:	Chao-Hao Hu, Xue-Hui Yin, Dian-Hui Wang, Yan Zhong, Huai-Ying Zhou, Guang-Hui Rao
Předmět:	BISMUTH compounds AB-initio calculations OPTICAL properties of metals MECHANICAL properties of metals ELECTRONIC structure DENSITY functional theory
Zdroj:	Chinese Physics B; Jun2016, Vol. 25 Issue 6, p1-1, 1p
Abstrakt:	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. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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