Two-dimensional ferroelectric MoS2/Ga2O3 heterogeneous bilayers with highly tunable photocatalytic and electrical properties

Two-dimensional van der Waals heterostructures with strong intrinsic ferroelectrics are highly promising for novel devices with designed electronic properties. The polarization reversal transition of the 2D ferro-
electric Ga2 O 3 monolayer offers a new approach to tune the photocatalytic and electrical properties of MoS2/Ga2O 3 heterogeneous bilayers. In this work, we study MoS2/Ga2O 3 heterogeneous bilayers with
different intrinsic polarization using hybrid-functional calculations. We closely investigate the structural, electronic and optical properties of two stable stacking configurations with opposite polarization. The
results reveal a distinct switch from type-I to type-II heterostructures owing to polarization reversal transition of the 2D ferroelectric Ga2 O 3 monolayer. Biaxial strain engineering leads to type-I-to-II and type-II-
to-III transitions in the two polarized models, respectively. Intriguingly, one of the MoS2/Ga2O 3 heterolayers has a larger spatial separation of the valence and conduction band edges and excellent optical
absorption ranging from infrared to ultraviolet region under biaxial strain, thus ensuring promising novel applications such as flexible electrical and optical devices. Based on the highly tunable physical properties
of the bilayer heterostructures, we further explore their potential applications, such as photocatalytic water splitting and field-controlled switch channel in MOSFET devices.