Theoretical and Experimental Insight for the Design and Characterization of Perovskite-Based Solar Cell

Abstract

The perovskite solar cells (PSCs) have excellent optoelectronic properties due to their tunable band gap, large carrier mobility, high absorption coefficient, and long diffusion lengths, making them great candidates for photovoltaic applications. Additionally, these devices have a simpler fabrication process and a lower cost compared to conventional silicon-based solar cells. Most PSCs consist of a perovskite material as the light absorber, sandwiched between a hole transport layer (HTL) and a electron transport layer (ETL). Recently, the highest efficiencies above 25% have been achieved for the organic–inorganic PSCs based on MAPbI3 and FAPbI3 as light-harvesting materials. In recent years, all-inorganic perovskite compounds like CsPbX3 (X = I, Br, Cl) and new perovskite-based materials with low concentrations of Pb or Pb-free, such as CsGenPb1 − nX3 and CsSnnPb1 − nX3 (X = I, Br, Cl; 0 ≤ n ≤ 1), have attracted much attention from researchers to improve the long-term stability of the devices and to reduce their toxicity. In this work, we study all-inorganic PSCs based on different absorber material as perovskite layer. Specifically, we investigate and discuss the electronic properties of the perovskites CsBX3 (B = Pb, Sn, Ge and X = I, Br, Cl) materials, such as lattice parameter, formation energy and electronic band-gap, using a set of ab-initio calculations based on quantum mechanics within the framework of the Density Functional Theory (DFT). Furthermore, we carry out numerical simulations using SCAPS-1D software to study the performance of different architectures of PSCs. Several possible combinations of materials have been studied as HTL and ETL. The results obtained are helpful for improving the performance of PSCs and seeking an “eco-friendlier” alternative by using less Pb in them. Finally, results of the manufacturing and characterization of one of the materials studied as ETL (ZnO) are discussed.