Structural, optical, transport, and solar cell properties of 2D halide perovskite MAZX3 (Z = Pb, Sn, and X = Cl, Br, I)

Abstract

We have investigated the structural, electronic, optical, and transport properties of 2D halide perovskite MAZX3 (MA = CH3NH3; Z = Pb, Sn; and X = Cl, Br, I) using density functional theory. The result suggests that as the atomic radius of halogen increases from Cl to I, the respective lattice constant increases, with a decrease in the bandgap. The bandgap of MAPbX3 is higher than that of MASnX3. The optical properties show that MAPbX3 has a higher static dielectric constant as compared to MASnX3. The optical activities of MAPbX3 and MASnX3 are in the visible region as well as the high ultraviolet region with a high absorption coefficient of 105 cm-1. Furthermore, we found that the carrier mobility of 2D perovskite is higher than the experimental value of bulk systems. The 2D MAPbCl3, MAPbBr3, and MASnCl3 show higher carrier mobility compared to the bulk system. In our outcome, lead-free MASnBr3 shows a higher efficiency of 28.62%, as compared to the 28.21% of MAPbI3. Our results could lead experimentalists to develop these materials for optoelectronics and solar cell device applications.