Engineering photoelectric conversion efficiency in two-dimensional ferroelectric C2PbI2Cl2/Sc2CO2 heterostructures

Properties of ferroelectric semiconductors have garnered significant research interest, particularly due to their non-volatile memory. Meanwhile, studies on the characteristics of two-dimensional (2D) ferroelectrics have appeared as a crucial topic in solar cells, i.e., bulk photovoltaic effects. In this work, we propose two heterostructures: Cs2PbI2Cl2/Sc2CO2-UP (CSUP) and Cs2PbI2Cl2/Sc2CO2-DOWN (CSDN) for solar cells, to examine their photoelectric properties by using first-principles. Our findings indicate that such two heterostructures may have both high exciton binding energies and strong optical absorption coefficients in the ultraviolet region, with the CSDN showing exceptional carrier mobility as well. Moreover, we explore their characteristics by means of modulations of electric fields and stresses. The results reveal that the transition of band alignment in the CSUP can be engineered from type-II to type-I under the control of the electric fields, which may significantly increase the power conversion efficiency in actual solar cells. Moreover, both may have good potential in the application of logic devices. All these outputs may imply that, by means of fine modulations on photoelectric properties, the Cs2PbI2Cl2/Sc2CO2 possess immense potential to become multifunctional devices in ultraviolet photodetectors, solar cells, and logic devices.