Theoretical Revelation of Cu₃BiS₃‐Based Thin Film PV Cell Exerting Various Carrier Transport Layers

Abstract Recently, Cu 3 BiS 3 compound has exhibited great potential as a material for the absorber layer in solar cell applications owing to its favorable bandgap of 1.24 eV, abundance, high absorption coefficient, and capacity for cost‐effective production. This study demonstrates the detailed simulation of various kinds of Cu 3 BiS 3 heterostructured solar devices using SCAPS 1D software. The CdS, In 2 S 3 , Zn(O,S), and ZnSe compounds are employed as electron transport layers (ETLs) in conjunction with Cu 3 BiS 3 to determine the optimal condition. The n‐ZnSe/p‐Cu 3 BiS 3 structure outperforms CdS, In 2 S 3 , and Zn(O,S) ETLs by providing a short circuit current (J SC ) of 31.38 mA cm −2 , an open circuit voltage ( V OC ) of 0.80 V, an 81.49% fill factor (FF), and a power conversion efficiency (PCE) of 20.45%. Adding different back surface field (BSF) layers, such as AlSb, BaSi 2 , CGS, and PEDOT:PSS, on the other hand, makes J SC , V OC , and FF much higher, which eventually improves PCE. Use of AlSb, CGS, BaSi 2 , and PEDOT:PSS as BSF layers raises the V OC in the range of 0.92 to 0.96 V. The presence of each BSF layer boosts the current by ≈5 mA cm −2 . Finally, the PCE of Cu 3 BiS 3 devices rise to ≈29.25% for AlSb, CGS, and PEDOT:PSS BSFs, and 28.69% for BaSi 2 BSF.