Improved performance of inorganic CsPbI3 perovskite solar cells with WO3/C60 UTL bilayer as an ETL structure: a computational study

Abstract

CsPbI3, also known as cesium lead iodide, has garnered significant attention as a potential absorber in perovskite solar cells (PSCs). CsPbI3-PSCs have not matched the high performance of hybrid PSCs. This study aimed to identify an effective combination of charge transport layers. Six-hole transporting layers (HTLs) including Spiro-OMeTAD, Cu2O, CuO, CuAlO2, CuSbS2, and SrCu2O2, as well as five electron transporting layers (ETLs) such as TiO2, WO3, ZnO, IGZO, and CdZnS, were tested separately in 30 PSCs. The findings of this research indicate that CuAlO2 as the HTL and WO3 as the ETL that are the most appropriate materials among the options examined, so we use FTO/WO3/CsPbI3/CuAlO2/Au as a required PSC. In this research, we used SCAPS (Solar Cell Capacitance Simulator)−1D device modeling to investigate the bilayer ETL of inorganic CsPbI3-PSC and discover the methods to improve their efficiency. In planar PSCs, optimizing electron–hole pair extraction and recombination at the ETL/perovskite interface is crucial for achieving high performance. The key concept is to enhance the WO3/perovskite interface properties by adding a 5 nm ultra-thin layer (UTL) of C60. The bilayer structure WO3/C60 was found to have the advantage of high electron extraction and low interfacial recombination, primarily due to more effective energy level alignment and defect passivation. To achieve the superior efficiency of PSC, various factors such as defect and doping densities in all layers, the energy level alteration of ETL and HTL, interface defect densities on both ETL and HTL sides, back metal contact, operating temperature, and parasitic resistances were optimized. After optimizing these parameters, the efficiency of the system containing WO3/C60 bilayer ETL was found to be 29.39%. The current work proposes a straightforward and promising method to create photovoltaic devices, especially for many types of perovskites, with desirable charge transport layers and recombination properties.