Inhibiting hysteresis and optimizing the performance of perovskite solar cells

Abstract

We developed a comprehensive Poisson and drift-diffusion solver coupled with a time-dependent ion migration model in the COMSOL simulation software to analyze hysteresis effects and efficiency in perovskite solar cells (PSCs). Initial simulations on PSCs with the structure ITO/SnO2/CH3NH3PbI3/Spiro-OMeTAD/Au revealed suboptimal efficiency of 10.31% due to hysteresis loops near the open-circuit voltage (Voc) caused by interface recombination. Next, we explored the influence of the transport layer's dielectric constant on PSCs performance and hysteresis. The modeling results emphasized the vital role of the transport layer's dielectric constant in determining PSCs hysteresis and power conversion efficiency (PCE). To investigate further, we replaced the hole transport layer (HTL) material with NiO, CuSCN, and CuI. Studied four different transport layer combinations for n-i-p PSCs: SnO2-Spiro-OMeTAD, SnO2–NiO, SnO2–CuSCN, and SnO2–CuI. Notably, the SnO2–CuSCN combination achieved an impressive efficiency of 21.30%. The p-i-n PSCs with a matched dielectric constant PCBM-PTAA transport layer combination achieves higher PCE. It attains a reverse-scan PCE of up to 21.22% with a fill factor (FF) of 85.04%. Our findings underscore the importance of dielectric constant matching in both electron transport layer (ETL) and HTL, highlighting the potential of SnO2–CuSCN and PCBM-PTAA as transport layer materials for achieving high efficiency and minimizing hysteresis in PSCs.