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

In this study, combined DFT, SCAPS-1D, and wxAMPS frameworks are used to investigate the optimized designs of Cs2BiAgI6 double perovskite-based solar cells. First-principles calculations are employed to investigate the structural stability, optical responses, and electronic contribution of the const...

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Bibliographic Details
Published in:RSC advances Vol. 12; no. 54; pp. 34850 - 34873
Main Authors: M Khalid Hossain, Arnab, A A, Das, Ranjit C, Hossain, K M, Rubel, M H K, Md Ferdous Rahman, Bencherif, H, Emetere, M E, Mohammed, Mustafa K A, Pandey, Rahul
Format: Journal Article
Language:English
Published: Cambridge Royal Society of Chemistry 07.12.2022
The Royal Society of Chemistry
Subjects:
Cerium oxides
Charge transport
Chemistry
Design optimization
Energy conversion efficiency
First principles
Indium gallium zinc oxide
Investigations
Lead free
Perovskites
Photovoltaic cells
Quantum efficiency
Simulators
Solar cells
Structural stability
Thickness
Tin dioxide
Titanium dioxide
Zinc oxide
ISSN:2046-2069, 2046-2069
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Summary:In this study, combined DFT, SCAPS-1D, and wxAMPS frameworks are used to investigate the optimized designs of Cs2BiAgI6 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 Cs2BiAgI6 absorber material, where SCAPS-1D and wxAMPS simulators are used to scrutinize different configurations of Cs2BiAgI6 solar cells. 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-six combinations of Cs2BiAgI6-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 Cs2BiAgI6 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.
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ISSN:2046-2069
2046-2069
DOI:10.1039/d2ra06734j