First principles study of Zn doped cubic BN crystal

Abstract

The electronic and optical properties of Zn-doped sphalerite BN crystals were investigated by first-principles calculations based on density functional theory. The results show that the intrinsic c-BN is an indirect bandgap semiconductor and exhibits a certain degree of P-type traits. The incorporation of Zn reduces the band gap of BN, but introduces more carrier density near the Fermi level of the valence band. Compared with pure BN, the real spectrum of the dielectric function of Zn-doped BN is less stable in the low-energy region, but there is still a range of available light transmission, while the imaginary part has less variation and has a similar absorption range. It is shown that Zn-doped BN can be used for light-emitting elements in a certain spectral range.