Computational study of X-doped hexagonal boron nitride (h-BN): structural and electronic properties (X = P, S, O, F, Cl)

Abstract

Hexagonal boron nitride (h-BN), with insulating band gap (> 6 eV) 2D material, has attracted extensive attentions. To discover potential applications in optoelectronic devices, modulation in electrical conductivity (n or p type) plays a significant role. In this paper, the structural and electronic properties of energetically stable doped boron nitride monolayer via ab initio calculations have been reported. Our basic focus is on fine tuning of the band gap with replacement of a number of elements by varying the dopant site. Our results show the opportunity to induce a reduced band gap values with smaller concentration of dopants, and also show many interesting physical properties with better structural stabilities, in X-doped BN sheet (X = P, S, O, F, Cl).