Two-dimensional SPdAZ2 (A = Si, Ge; Z = N, P, As) monolayers with an intrinsic electric field for high-performance photocatalysis.

Abstract

Two-dimensional materials exhibiting exceptional photocatalytic properties and a low carrier recombination rate have garnered significant attention. However, such attributes are relatively scarce among conventional two-dimensional materials. Two-dimensional Janus materials, owing to their intrinsic electric field, hold substantial promise in the realm of photocatalysis. In this study, we conducted a comprehensive investigation of the electronic, optical and photocatalytic properties, as well as the carrier mobility of SPdAZ2 (A = Si, Ge; Z = N, P, As) monolayers employing first-principles calculations. Employing the HSE06 hybrid density functional, we discovered that all six structures exhibit semiconductor characteristics with indirect band gaps under equilibrium conditions. Notably, SPdSiP2, SPdSiAs2, and SPdGeP2 monolayers displayed advantageous band edge positions, facilitating effective photocatalytic water decomposition. Furthermore, we computed the carrier mobility of SPdAZ2 monolayers, revealing significant variations in the electron and hole mobility along the same direction, which enhances the effective separation of electrons and holes. Finally, we explored the impact of biaxial strain and an applied electric field on the electronic properties, photocatalysis, and light absorption of SPdAZ2 monolayers. These compelling features underscore the broad potential applications of SPdAZ2 (A = Si, Ge; Z = N, P, As) monolayers in the realm of photocatalytic water decomposition.