Optical properties of g-C4N3/BN bilayer film: A first-principles study

Abstract

Using first-principles method, we explored the frequency dependent dielectric function, refractive index, reflectivity, optical conductivity, loss function, and absorption coefficient of g-C4N3/BN bilayer system. Here, the dependences of the optical properties on the electric field polarization were also explored. Because the dielectric function strongly depended on the electric polarization, we obtained anisotropic optical properties. For instance, the dielectric function was frequency independent for perpendicular electric polarization while a frequency dependent dielectric function was observed for parallel electric polarization. A high refractive index larger than 2 was obtained for parallel polarization in the infrared and the visible frequency ranges, whereas a constant refractive index of approximately 1.5 was observed for perpendicular polarization. We found that the electromagnetic wave propagating perpendicular to the film surface had a very small reflectivity at ultraviolet frequencies, this property could be utilized for applications as anti-reflection ultraviolet coatings. In addition, the g-C4N3/BN bilayer may produce no meaningful joule heating for in-plane wave propagation because of its extremely weak optical conductivity. We propose that optical phonons may generated by incident ultraviolet waves. In addition, the bilayer system may be transparent in the visible range. Overall, we found that metal-free, transparent, half-metallic g-C4N3 films could be utilized for spintronics and optical device applications.