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DOI: 10.1039/D2RA06734J

Combined DFT, SCAPS-1D, and wxAMPS frameworks for design optimization of efficient Cs2BiAgI6-based perovskite solar cells with different charge transport layers

M. Khalid HossainA.A. ArnabRanjit C. Das ...+6 Rahul Pandey
Dec 2022
In this study, combined DFT, SCAPS-1D, and wxAMPS frameworks are used toinvestigate the optimized designs of Cs2BiAgI6 double perovskite-based solarcells. The first-principle calculation is employed to investigate thestructural stability, optical responses, and electronic contribution of theconstituent elements in Cs2BiAgI6 absorber material, where SCAPS-1D and wxAMPSsimulators are used to scrutinize different configurations of Cs2BiAgI6 solarcells. Here, PCBM, ZnO, TiO2, C60, IGZO, SnO2, WS2, and CeO2 are used as ETL,and Cu2O, CuSCN, CuSbS2, NiO, P3HT, PEDOT: PSS, Spiro-MeOTAD, CuI, CuO, V2O5,CBTS, CFTS are used as HTL, and Au is used as a back contact. About ninety-sixcombinations of Cs2BiAgI6-based solar cell structures are investigated, inwhich eight sets of solar cell structures are identified as the most efficientstructures. Besides, holistic investigation on the effect of different factorssuch as the thickness of different layers, series and shunt resistances,temperature, capacitance, Mott-Schottky and generation-recombination rates, andJ-V (current-voltage density) and QE (quantum efficiency) characteristics isperformed. The results show CBTS as the best HTL for Cs2BiAgI6 with all eightETLs used in this work, resulting in a power conversion efficiency (PCE) of19.99%, 21.55%, 21.59%, 17.47%, 20.42%, 21.52%, 14.44%, 21.43% with PCBM, TiO2,ZnO, C60, IGZO, SnO2, CeO2, WS2, respectively. The proposed strategy may pavethe way for further design optimization of lead-free double perovskite solarcells.