Investigating the optoelectronic characteristics of multilayer C and BN corographene using density functional theory

Abstract

This study investigates the structural, optical, and electronic properties of multilayer carbon (C) and boron nitride (BN) corographene structures using first-principles calculations. The results confirm that these sheets, kept together through van der Waals forces, are energetically favorable and thermally stable. Mono-, bi-, and tri-layer C corographene sheets display semiconducting behavior, while the multilayer BN corographene sheets are insulators. Controlling the band gap can be achieved by increasing the number of layers. The optical characteristics of the sheets are anisotropic when applying electric fields polarized perpendicular or parallel to the sheets. They exhibit a high constant of static dielectric, as well as optical absorption with optical conductivity that increases according to the increase in the number of layers. The reflection and transmission constants showed that multilayer C and BN corographene sheets exhibit transparency, especially in the high-energy range. These findings suggest promising capabilities of C and BN corographene sheets for use in optoelectronic devices.