Structural, electronic, and charge transfer features for two kinds of MoS2/Cs2PbI4 interfaces with optoelectronic applicability: Insights from first-principles

Low-dimensional transitional metal sulfide and halide perovskite heterostructures have attracted considerable attention due to their wide applicability in optoelectronics. We present detailed research that combines two-dimensional MoS and CsPbI into heterostructures and investigate the electronic structure, charge carrier transfer, and optical properties of two kinds of heterostructures (1T-MoS/CsPbI and 2H-MoS/CsPbI) based on density functional theory. It is predicted that both interfacial contacts for 1T-MoS/CsPbI exhibit p-type Schottky contacts and the Schottky barrier heights of interfacial contacts can be largely tuned based on interfacial engineering. The 2H-MoS/CsPbI heterostructure demonstrates type II band alignment, which can effectively enhance photogenerated carrier separation and optical absorption coefficients. The tunable Schottky barrier heights in 1T-MoS/CsPbI and the type II band alignment in the 2H-MoS/CsPbI heterostructure would provide the potential application in future designs of field effect transistor and photovoltaic applications.