First-principle study of graphyne-like BN sheet: Electronic structure and optical properties
作者： Yanni Zhang , Jiangni Yun , Keyun Wang , Xuhui Chen , Zhi Yang
DOI: 10.1016/J.COMMATSCI.2017.04.006
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摘要: Abstract The stability, electronic and optical properties of α-, β-, γ- 6,6,12-graphyne-like BN sheets (labeled as BNyne) are systematically investigated by the first-principles calculations based on density functional theory (DFT). combination phonon dispersions Molecular Dynamic (MD) reveals that these four BNynes stable. All structures direct wide band gap semiconductor. As for properties, dielectric function e ( ω ) , absorption coefficient α reflectivity R refractive index n were using electric field vector both perpendicular parallel to sheet. kinds show remarkable anisotropic behaviors in a quite energy range reveal strong response ultraviolet. Also, reflectivities very weak all BNynes. indicated BNyne maybe potential short-wavelength optoelectronic device UV-light protection materials.
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