Universal co-existence of photovoltaics and ferroelectricity from two-dimensional 3R bilayer BX (X=P, As, Sb)

Abstract

The intertwined ferroelectricity and photovoltaics in two-dimensional (2D) materials will enable the favorable improvement and control of photovoltaic preformances. In this paper, we take 2D 3R bilayer BX (X=P, As, Sb) as model systems to study the photovoltaic characteristics of intrinsic 2D out-of-plane (OOP) ferroelectric material, and try to explore a strategy to regulate the photoelectric properties by changing the strength of ferroelectric polarization. Due to the spatial inversion symmetry broken caused by special 3R stacking, spontaneous OOP ferroelectric polarization will appear in the 3R bilayer BX, which can be swichable through a specific interlayer sliding. The OOP ferroelectricity leads to charge transfer between layers, realizes efficient spatial separation between holes and electrons, and forms the characteristics of type-II band alignment. Moreover, due to perfect lattice match on account of two identical layers, the 3R bilayer BX is more stable and easy to realize in experiments than most of traditional 2D heterostructures made up of different materials. The 3R bilayer BX shows moderate band gap, ultra-high carrier mobility and efficient optical absorption, and its nano-devices present large photocurrent, high photon responsivity and excellent external quantum efficiency. More importantly, all these photoelectric parameters depend on the intrinsic OOP ferroelectric strength. By changing the interlayer distance of bilayer BX, the ferroelectric polarization can be regulated effectively to achieve the optimal photoelectric performance. Finally, we emphasize the importance and universality of spatial inversion symmetry broken in layered materials beyond the 3R bilayer BX to realize the co-regulation of ferroelectric and photovoltaics.