Optimization of a novel lead-free MASiI3 based perovskite solar cell: A comprehensive study on device performance enhancement

Abstract

Methylammonium Silicon Iodide (MASiI 3 ), a novel perovskite material, has recently garnered significant attention for its potential to enhance the stability of solar cells. However, MASiI 3 -based perovskite solar cells (PSCs) have yet to achieve high performance. In this study, we utilized SCAPS-1D device modeling to investigate and optimize the performance of MASiI 3 -based PSCs, focusing on several key parameters. Our optimization efforts included the electron and hole transport layers (ETL and HTL), their respective thicknesses, doping densities (N D and N A ), the TiO 2 /MASiI 3 and MASiI 3 /Cu 2 O interface layers, series and shunt resistances, the metal back contact, and the influence of temperature. Through comparative analysis of various prospective materials, we identified TiO 2 as the optimal ETL and Cu 2 O as the optimal HTL due to their superior band alignment. Our findings also highlighted the critical role of ambient temperature in maximizing power conversion efficiency (PCE). The proposed ETL and HTL materials demonstrated effective charge transport properties, contribute to enhanced device performance. Our optimized device achieved a V oc of 0.896 V, a J sc of 42.47 mA/cm 2 , an FF of 76.94 %, and a remarkable PCE of 29.29 %. These results underscore the potential of MASiI 3 -based PSCs when utilizing TiO 2 and Cu 2 O as charge-carrying materials and pave the way for further advancements in perovskite solar cell technology. • Lead-free MASiI 3 perovskite solar cells simulated using SCAPS-1D. • Optimized TiO 2 (ETL) and Cu 2 O (HTL) materials. • Analyzed effects of HTL, ETL thickness on performance. • Studied impact of doping density and interface defects. • Achieved maximum efficiency of 29.29 % in MASiI 3 cells.