DFT screening exchange sX-LDA approach to study the origin of the indirect band gap of hexagonal boron nitride in its most stable phase

Abstract

The present study is a theoretical work of the effect of the nonlocal screened exchange within the local density approximation (sX-LDA) functional on the structural and electronic properties of hexagonal Boron Nitride (h-BN). We obtained a visible renormalization of the band structure due to the inclusion of nonlocal correlation effects. Furthermore, we demonstrated that h-BN with AA’ stacking have an indirect band gap and the origin of the h-BN band gap width and its nature are strongly affected by Nitrogen electronic band structure. Here, we discuss also the exact nature of h-BN band gap and its value to give a sense to the wide variety of results obtained in the literature.