Theoretical prediction of a type-II BP/SiH heterostructure for high-efficiency electronic devices

The generation of layered heterostructures from a combination of two or more different two-dimensional (2D) materials is considered as a powerful strategy to modify the electronic properties of 2D materials and enhance their performance in devices. Herein, using first-principles calculations, we systematically study the electronic properties and the band alignment in a heterostructure formed from 2D boron phosphide (BP) and silicane (SiH) monolayers. The BP/SiH heterostructure is structurally and mechanically stable in the ground state. The generation of the BP/SiH heterostructure leads to a reduction in the band gap, thus enhancing the optical absorption coefficient compared to the constituent BP and SiH monolayers. In addition, the BP/SiH heterostructure has a high carrier mobility of 3.2 × 104 cm2 V−1 s−1. Furthermore, the combined BP/SiH heterostructure gives rise to the formation of a type-II band alignment, inhibiting the recombination of the photogenerated carriers. The electronic properties and band alignment of the BP/SiH heterostructure can be tuned by an applied external electric field, which causes a reduction in the band gap and leads to the transition of the band alignment from type-II to type-I. Our findings could act as theoretical guidance for the use of the BP/SiH heterostructure in the design of high-efficiency nanodevices. © 2023 The Royal Society of Chemistry.