First-principle study of graphyne-like BN sheet: Electronic structure and optical properties

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

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