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.

Twist angle and electric gating controllable electronic structure of the two-dimensional stacked BP homo-structure

“…Therefore, there have been some studies on bilayer BP, and Chen et al 25 have shown that the most stable bilayer BP stacks have direct band gaps and exhibit a significant Stark effect in the presence of E > . Furthermore, Wang et al 26 found that the band gap of bilayer BP is 1.098-1.312 eV, and its effective mass is approximately about times the rest mass of an electron (m 0 ). Therefore, it has promising applications in the field of photoelectricity.…”

Study on strain effects on the electronic and optical properties of hexagonal boron phosphide monolayer

“…[9][10][11] However, few studies have focused on its optical properties, and the strain modulation effects are not sufficiently studied. 12 It is thus our motivation to systematically research the electronic structure and optical properties of h-BP monolayer.…”

Electronic structure and interface contact of two-dimensional van der Waals boron phosphide/Ga2SSe heterostructures

“…Very recently, single-layer boron phosphide (BP) has been successfully synthesized on sapphire or silicon substrates 14,15 and its properties predicted using different theoretical calculations. 16,17 It is obvious that single-layer BP is a semiconductor with a direct band gap of about 1.0-2.0 eV, depending on the measurement approaches. 18,19 Single-layer BP shows high carrier mobilities (over 10 4 cm 2 V À1 s À1 ), 20 which are comparable with those in graphene (10 5 cm 2 V À1 s À1 ).…”