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

Recently, Cu3BiS3 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 Cu3BiS3 heterostructured solar devices using SCAPS 1D software. The CdS, In2S3, Zn(O,S), and ZnSe compounds are employed as electron transport layers (ETLs) in conjunction with Cu3BiS3 to determine the optimal condition. The n‐ZnSe/p‐Cu3BiS3 structure outperforms CdS, In2S3, and Zn(O,S) ETLs by providing a short circuit current (JSC) of 31.38 mA cm−2, an open circuit voltage (VOC) 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, BaSi2, CGS, and PEDOT:PSS, on the other hand, makes JSC, VOC, and FF much higher, which eventually improves PCE. Use of AlSb, CGS, BaSi2, and PEDOT:PSS as BSF layers raises the VOC 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 Cu3BiS3 devices rise to ≈29.25% for AlSb, CGS, and PEDOT:PSS BSFs, and 28.69% for BaSi2 BSF.