A theoretical study of hybrid lead iodide perovskite homologous semiconductors with 0D, 1D, 2D and 3D structures

Abstract

The electrical properties, optical properties and stabilities of hybrid lead iodide perovskite homologous semiconductors with 0D, 1D, 2D and 3D structures have been investigated based on their electronic structures calculated by density functional theory (DFT). The results indicated that the power conversion efficiencies (PCEs) estimated according to the absorption spectra of 1D perovskite homologues (1.9–10.9%) and 2D perovskite homologues (4.4–6.9%) are similar. However, the charge transport properties of 1D perovskite homologues (only ∼0% of that of the reference, CH₃NH₃PbI₃) are entirely different from those of 2D perovskite homologues (reaching 43% of that of the reference) when a polycrystalline model has been introduced, although both of them are anisotropic materials. More charge transport paths of 2D perovskite homologues have been found in the polycrystalline state, compared with those of 1D perovskite homologues. Our findings have a great realistic significance to understand the properties of polycrystalline perovskite homologues.