Boosting efficiency above 28% using effective charge transport layer with Sr(3)SbI(3) based novel inorganic perovskite

Strontium antimony iodide (Sr(3)SbI(3)) is one of the emerging absorbers materials owing to its intriguing structural, electronic, and optical properties for efficient and cost-effective solar cell applications. A comprehensive investigation on the structural, optical, and electronic characterization of Sr(3)SbI(3) and its subsequent applications in heterostructure solar cells have been studied theoretically. Initially, the optoelectronic parameters of the novel Sr(3)SbI(3) absorber, and the possible electron transport layer (ETL) of tin sulfide (SnS(2)), zinc sulfide (ZnS), and indium sulfide (In(2)S(3)) including various interface layers were obtained by DFT study. Afterward, the photovoltaic (PV) performance of Sr(3)SbI(3) absorber-based cell structures with SnS(2), ZnS, and In(2)S(3) as ETLs were systematically investigated at varying layer thickness, defect density bulk, doping density, interface density of active materials including working temperature, and thereby, optimized PV parameters were achieved using SCAPS-1D simulator. Additionally, the quantum efficiency (QE), current density–voltage (J–V), and generation and recombination rates of photocarriers were determined. The maximum power conversion efficiency (PCE) of 28.05% with J(SC) of 34.67 mA cm(−2), FF of 87.31%, V(OC) of 0.93 V for SnS(2) ETL was obtained with Al/FTO/SnS(2)/Sr(3)SbI(3)/Ni structure, while the PCE of 24.33%, and 18.40% in ZnS and In(2)S(3) ETLs heterostructures, respectively. The findings of this study contribute to in-depth understanding of the physical, electronic, and optical properties of Sr(3)SbI(3) absorber perovskite and SnS(2), ZnS, and In(2)S(3) ETLs. Additionally, it provides valuable insights into the potential of Sr(3)SbI(3) in heterostructure perovskite solar cells (PSCs), paving the pathway for further experimental design of an efficient and stable PSC devices.