Design and simulation of CsPb.625Zn.375IBr2-based perovskite solar cells with different charge transport layers for efficiency enhancement

Abstract In this work, CsPb. 625 Zn. 375 IBr 2 -based perovskite solar cells (PSCs) are numerically simulated and optimized under ideal lighting conditions using the SCAPS-1D simulator. We investigate how various hole transport layers (HTL) including Zn 3 P 2 , PTAA, MoS 2, MoO 3, MEH-PPV, GaAs, CuAlO 2 , Cu 2 Te, ZnTe, MoTe 2 , CMTS, CNTS, CZTS, CZTSe and electron transport layers (ETL) such as CdS, SnS 2 , ZnSe, PC 60 BM interact with the devices’ functionality. Following HTL material optimization, a maximum power conversion efficiency (PCE) of 16.59% was observed for the FTO/SnS 2 /CsPb. 625 Zn. 375 IBr 2 /MoS 2 /Au structure, with MoS 2 proving to be a more economical option. The remainder of the investigation is done following the HTL optimization. We study how the performance of the PSC is affected by varying the materials of the ETL and to improve the PCE of the device, we finally optimized the thickness, charge carrier densities, and defect densities of the absorber, ETL, and HTL. In the end, the optimized arrangement produced a V OC of 0.583 V, a J SC of 43.95 mA/cm 2 , an FF of 82.17%, and a PCE of 21.05% for the FTO/ZnSe/CsPb. 625 Zn. 375 IBr 2 /MoS 2 /Au structure. We also examine the effects of temperature, shunt resistance, series resistance, generation rate, recombination rate, current-voltage (JV) curve, and quantum efficiency (QE) properties to learn more about the performance of the optimized device. At 300 K, the optimized device provides the highest thermal stability. Our research shows the promise of CsPb. 625 Zn. 375 IBr 2 -based PSCs and offers insightful information for further development and improvement.