Numerical modelling of lead-free AgZnF ₃ perovskite solar cells with over 31% efficiency: a SCAPS-1D investigation

Abstract Rising global energy demands and environmental concerns are driving the advancement of cost-effective and sustainable photovoltaic technologies. This study examines AgZnF 3 -based perovskite solar cells (PSCs) through comprehensive optimization using SCAPS-1D, focusing on electron transport layer (ETL)/ hole transport layer (HTL), absorber thickness, defect density, electron affinity, operating temperature, work function of back contact, and resistive losses. AgZnF 3 , with a bandgap of 1.521 eV and high carrier mobility, enables efficient charge transport and minimal recombination. Among tested configurations, WS 2 and CBTS emerged as optimal ETL and HTL, respectively. The best performing structure: FTO/WS 2 /AgZnF 3 /CBTS/Au achieved an efficiency of 31.77% with V OC of 1.38 V, J SC of 25.23 mA cm −2 and FF of 90.82% under optimized conditions (550 nm absorber layer thickness, defect density of 10 14 cm −3 and 300 K. These findings demonstrate the promise of AgZnF 3 -based PSCs for high-efficiency, commercially viable solar energy solutions.