Structural, electronic and optical properties of hexagonal boron-nitride (h-BN) monolayer: An Ab-initio study

Abstract

Using an ab-initio study, we have examined the structural, electronic, vibrational and optical properties of hexagonal boron-nitride (h-BN) based on density functional theory (DFT). The obtained band structure shows that h-BN is a wide band gap semiconductor with a fundamental gap of 4.9 eV. The positive phonon frequencies in phonon dispersion curve shows that h-BN is dynamically stable. The optical properties such as dielectric functions, absorption coefficient, refractive index and optical reflectivity have been investigated between the energy range of 0 to 25 eV. The maximum absorption is in ultraviolet region with the peak at 14.87 eV but there is no absorption in visible region. The refractive index scales 1.17 at the zero energy limit and scales up to 1.5 in the UV region. Our results conclude that h-BN is the potential material to synthesize the catalyst materials and nano-electronic devices.