Computational Investigation of Band Position Alignment of Two-Dimensional Inorganic Nano Materials as Hole-Transporting Materials for Perovskite Solar Cells
Exploring innovative materials for hole transporting layer (HTL) in Perovskite Solar Cells (PSCs) is one of the crucial researches in vogue to reduce the cost for commercial success of PSCs. Our study emphasizes on simple structured inorganic two-dimensional (2D) Nano-materials for HTL in perovskite solar cells. Layered crystal structures of Lead iodide (PbI2), lead monoxide (PbO) and tin-oxide (SnO) are considered for our study to assess their suitability for the objective. The primary property requirement of proper band edge alignment of HTL with respect to perovskite (MAPbI3) is studied using Density Functional Theory (DFT) analysis. Possibility of band gap variation as well as band edge shifting in increase of 2D layers in each material are also studied. We found that a single layered PbO and multi-layered SnO are potential candidates for hole transport mechanism.
Keywords - Perovskites, Two-Dimensional, Hole Transporting Layer