Study on Photovoltaic Performance of Bazrs3-Based Perovskite Solar Cells: Based on Scaps-1d Simulation and Dft Calculation

Abstract

Because of its non-toxicity and high stability, BaZrS3-based perovskite has become a new alternative material.In this work, density functional theory (DFT) and solar cell capacitance simulator (SCAPS-1D) are used to intensivelly study the properties of BaZrS3-based materials and solar cell devices. The innovative application of absorbing layer material as a hole transport layer further improves power conversion efficiency while promoting band matching. In addition, the properties of the devices under different metal work functions are also studied.In this work, Ni was selected as the metal back electrode, which further saved the cost, addressed the issue of high cost of perovskite solar cells and reduced the process complexity, and further improved the PCE through simulation. After optimization, PCE and fill factor (FF) reached up to 35.02% and 90.2%, respectively. In this work, the CASTEP module was used to analyze the internal mechanism by DFT calculation, and the highly exciting PCE was obtained, and the PSCs also had good stability. It is exciting to find that this perovskite solar cell structure has good power conversion efficiency and stability at low temperatures. These results show that the material has a good practical application prospect in the photovoltaic field.

Keywords: BaZrS3-based perovskite, SCAPS-1D, Simulation optimization, DFT, ETL-free structure