Structural, electronic, and optical properties of lower-dimensional hybrid perovskite lead-iodide frameworks + SOC via density functional theory

Two-dimensional (2D) hybrid metal halide perovskite is receiving more interest today due to being more stable and having a higher surface area-to-volume ratio than 3-dimensional (3D) hybrid metal halide perovskites. To create a 2D structure with high-efficiency properties, the A cation in the parental 3D structure should be replaced with a bulky organic cation (BOC). So in this study, we aim to investigate the structural, electrical, and optical characteristics of 2D (2-AMP)PbI 4 via CASTEP computer code and density functional theory (DFT). The computations utilize the local density approximation (LDA) and the generalized gradient approximation (GGA) techniques. The structural characteristics of GGA-PBEsol demonstrate great agreement with experiment data. The (2-AMP)PbI 4 structure consists of corner-sharing PbI 6 4− octahedra separated by alternating sheets of the double-protonated 2-AMP cation. Due to the spin–orbit coupling (SOC) effect, the electronic band gap was reduced from 1.92 to 0.98 eV. According to the partial density of states (PDOS), the Pb-p and I-p bonds supply the most electrons to the band gap. When it comes to optical characteristics, the actual part of the dielectric function reveals that this compound exhibits plasmonic behavior, which increases its capacity to absorb light. The absorption coefficient of (2-AMP)PbI 4 shows that this 2D compound able to absorb light in the range of UV and visible light, making it a possible candidate for high-efficiency solar cell devices.