First-principles study on photovoltaic properties of 2D Cs2PbI4-black phosphorus heterojunctions

Both 2D perovskite Cs2PbI4 and phosphorus are significant optoelectronic semiconductor materials, the optical-electrical characters between both contact interfaces are interesting topics. In present work, we demonstrate comparative investigation of optoelectronic properties for two kinds of electrical contact interfaces. i.e. Pb–I and Cs–I interfaces with black phosphorus contacts. The carrier transport, charge transferring and optical properties for both cases are investigated by using first principle calculation. Both contact interfaces exhibit type II band alignment with direct band gap. Charge carrier migration from Cs–I interface to black phosphorus is more strong than that of Pb–I interface by considering differential charge density and bader charge between distinct electrical contact interfaces. Besides, electron–hole effective masses of heterojunctions for both cases along different direction are investigated. Optical absorption coefficients of both cases are compared with those of free-standing Cs2PbI4 and black phosphorus in the visible spectrum. We systematically compared advantages and disadvantages of two kinds of contact interfaces for photovoltaic application, and the results reveal interfacial engineering of 2D heterojunction plays a important role in tuning optoelectronic properties.