Combined DFT, SCAPS-1D, and wxAMPS frameworks for design optimization of efficient Cs2BiAgI6-based perovskite solar cells with different charge transport layers. Issue 54 (7th December 2022)

• Record Type: Journal Article
• Authors: Hossain, M. Khalid; Arnab, A. A.; Das, Ranjit C.; Hossain, K. M.; Rubel, M. H. K.; Rahman, Md. Ferdous; Bencherif, H.; Emetere, M. E.; Mohammed, Mustafa K. A.; Pandey, Rahul
• Is Part Of: RSC advances. Volume 12:Issue 54(2022)
• Page Start: 34850
• Page End: 34873
• Publication Date: 2022-12-07
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/d2ra06734j
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : Here a combined DFT, SCAPS-1D, and wxAMPS frameworks are used to investigate the optimized designs of Cs2 BiAgI6 lead-free double perovskite-based solar cells from ninety-six device structures using various electron and hole charge transport layers. Abstract : In this study, combined DFT, SCAPS-1D, and wxAMPS frameworks are used to investigate the optimized designs of Cs2 BiAgI6 double perovskite-based solar cells. First-principles calculations are employed to investigate the structural stability, optical responses, and electronic contribution of the constituent elements in Cs2 BiAgI6 absorber material, where SCAPS-1D and wxAMPS simulators are used to scrutinize different configurations of Cs2 BiAgI6 solar cells. Here, PCBM, ZnO, TiO2, C60, IGZO, SnO2, WS2, and CeO2 are used as ETL, and Cu2 O, CuSCN, CuSbS2, NiO, P3HT, PEDOT:PSS, spiro-MeOTAD, CuI, CuO, V2 O5, CBTS, CFTS are used as HTL, and Au is used as a back contact. About ninety-six combinations of Cs2 BiAgI6 -based solar cell structures are investigated, in which eight sets of solar cell structures are identified as the most efficient structures. Besides, holistic investigation on the effect of different factors such as the thickness of different layers, series and shunt resistances, temperature, capacitance, Mott–Schottky and generation–recombination rates, and J – V (current–voltage density) and QE (quantum efficiency) characteristics is performed. The results show CBTS as the best HTL for Cs2 BiAgI6 with all eight ETLs used in this work, resulting in a power conversion efficiency (PCE) of 19.99%, 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 pave the way for further design optimization of lead-free double perovskite solar cells.