Unveiling the role of band offset in inorganic RbGeI3-based perovskite solar cells: a numerical study in SCAPS-1D.

Using a one-dimensional solar cell capacitance simulator (SCAPS-1D), the initial simulation study is carried out by using inorganic Pb-free RbGeI₃-based perovskite layer along with 2,2′,7,7′- tetrakis [N, N-di4-methoxyphenylamino]-9,9′-spirobifluorene (Spiro-OMeTAD) as a hole transport layer (HTL) and titanium dioxide (TiO₂) as an electron transport layer (ETL), which shows a device efficiency of 13.11%. In addition, we investigated the impact of the conduction band offset (CBO) between the ETL and absorber layer, and the valence band offset (VBO) between the absorber and HTL. Band offsets play a critical role in carrier recombination at the interfaces, which determines the open-circuit voltage (Voc). Our study found that extremely negative and positive band offsets lead to reduced PV performance. The optimum position of CBO with respect to the perovskite layer is found to be − 0.2 to − 0.1 eV, while the optimum position of VBO is found to be − 0.1 to 0.0 eV. When ETL is replaced by ZnSe and HTL by CuSCN, the device shows an improved power conversion efficiency (PCE) of 15.82%, as predicted by band offset engineering. The effect of thickness and defect density of perovskite layer, back contact work function, series resistance, shunt resistance, and temperature on the performance of perovskite solar cell (PSC) has been analyzed. The optimized device exhibited a PCE of 17.93%, fill factor (FF) of 74.96%. Thus, the proposed simulation study promotes RbGeI₃ as a promising candidate for the absorbing layer and provides significant insight that will help to find out the suitable ETL and HTL combination. [ABSTRACT FROM AUTHOR]