Effects of element doping on electronic structures and optical properties in cubic boron nitride from first-principles

Attractive potential applications of cubic boron nitride (c-BN) derive from the properties of semiconductors, widely used in optoelectronic and microelectronic devices. In this paper, the effects of element doping on the electronic structures and optical properties in cubic boron nitride are investigated. The Al- and Ga-doped systems have the lower bonding energies of −11.544 eV and −5.302 eV, respectively, indicating better stability. Difference charge density maps demonstrate that the electron loss increases after P doping and decreases after Al, Ga and As dopings, indicating that the covalent character of polar covalent bonds decreases by doping in the range of P, Al, Ga and As, which is in accordance with the calculated atom population values. The Al- and Ga-doped systems show lower dielectric loss, absorption and reflectivity in the lower energy region, displaying the “transparent-type” characteristic and their potential applications in electron devices.