Stress- and electric-field-induced band gap tuning in hexagonal boron phosphide layers

Abstract

Two-dimensional hexagonal boron phosphide presents great potential in applications of electronics and optoelectronics due to its high carrier mobility and moderate band gap. In this work, we investigate the effect of stress and electric field on the electronic properties of hexagonal boron phosphide layers based on first-principles calculations. We find that both the band gap and the carrier effective masses of hexagonal boron phosphide monolayer gradually increase with stress from compression to tension. As for hexagonal boron phosphide bilayer with two stacking orders (AB_B-P and AB_B-B) upon applied electric field, the band gap monotonously increases with the enhancement of electric field for AB_B-P bilayer, while it undergoes a band gap closing and reopening process for AB_B-B bilayer. We employ the tight-binding model to explain the mechanism of different band gap variations of two stacking orders with electric field. Moreover, we discuss the band gap variation of hexagonal boron phosphide bilayer with combined effect of stress and electric field. The investigation here presents an insight into the effective manipulation towards the electronic properties of hexagonal boron phosphide, which will further enable the broader applications of the hexagonal boron phosphide in modern electronic and optoelectronic fields.