Band offset engineering in antimony sulfide (Sb2S3) solar cells, using SCAPS simulation: A route toward PCE > 10%

Antimony Sulfide (Sb2S3) is intriguing wide bandgap photovoltaic (PV) material, having great potential for next generation PV devices. The record power conversion efficiency (PCE) for Sb2S3 solar cells is 8.00%, far from its Schockley-Quiser (SQ) limit of 28.64%. Such mediocre performance is mainly attributed to severe interface-induced recombination losses, stemming from mismatched energy-level alignment, and defects at the interfaces. In this work, rational designing, and simulation of Sb2S3 solar cells was performed using solar cell and capacitance (SCAPS). Band offset optimization endorse Zn(O0.3S0.7) and CuSCN as the optimal electron and hole transport layer (ETL and HTL), respectively. The near ideal Zn(O0.3S0.7)/Sb2S3 interface inhibits the detrimental (interface induced) non-radiative losses, leading to substantial improvement in all the device parameters. Simulation results predict spectacular PCE of 13.88% in regular (n−i−p), and 15.89% in HTL-free Sb2S3 solar cells. This work provides genuine recommendations for the fabrication of cost-competitive, eco-friendly, and high PCE-Sb2S3 solar cells.