Bandgap Correction and Spin-Orbit Coupling Induced Absorption Spectra of Dimethylammonium Lead Iodide for Solar Cell Absorber

The search for stable and highly efficient solar cell absorbers has revealed interesting materials; however, the ideal solar cell absorber is yet to be discovered. This research aims to explore the potentials of dimethylammonium lead iodide (CH 3 NH 2 CH 3 PbI 3 ) as an efficient solar cell absorber. (CH 3 NH 2 CH 3 PbI 3 ) was modeled from the ideal organic–inorganic perovskite cubic crystal structure and optimized to its ground state. Considering the spin-orbit coupling (SOC) effects on heavy metals, the electronic band structure and bandgaps were calculated using the density functional theory (DFT). In contrast, bandgap correction was achieved by using the GW quasiparticle methods of the many-body perturbation theory. The optical absorption spectra were calculated from the real and imaginary dielectric tensors, which are determined by solving the Bethe–Salpeter equations of the many-body perturbation theory. Spin-orbit coupling induces band splitting and bandgap reduction in both DFT and GW methods, while the GW method improves the DFT bandgap. We report a DFT band gap of 1.55 eV, while the effect of spin-orbit coupling reduces the bandgap to 0.50 eV. Similarly, the self-consistent GW quasiparticle method recorded a bandgap of 2.27 eV, while the effect of spin-orbit coupling on the self-consistent GW quasiparticle method reported a bandgap of 1.20 eV. The projected density of states result reveals that the (CH 3 NH 2 CH 3 PbI 3 ) does not participate in bands around the gap, with the iodine (I) p orbital and the lead (Pb) p orbital showing most prominence in the valence band and the conduction band. The absorption coefficient reaches 10 6 in the ultraviolet, visible, and near-infrared regions, which is higher than the absorption coefficient of CH 3 NH 3 PbI 3 . The spectroscopic limited maximum efficiency predicts a high maximum efficiency of about 62 % at room temperature and an absorber thickness of about 10 –1 to 10 2 μm, suggesting that (CH 3 NH 2 CH 3 PbI 3 ) has an outstanding prospect as a solar cell absorber.