An extensive study on charge transport layers to design and optimization of high-efficiency lead-free Cs2PtI6-based double-perovskite solar cells: A numerical simulation approach

• Published in: Results in physics 2024-06, Vol.61, p.107751, Article 107751
• Main Authors: Hossain, M. Khalid, Datta, Apon Kumar, Alsalman, Osamah, Uddin, M. Shihab, Toki, Gazi F.I., Darwish, Moustafa A., Mohammad, M.R., Dwivedi, D.K., Haldhar, Rajesh, Trukhanov, Sergei V.
• Format: Article
• Language: English
• Subjects: Cs2PtI6 absorber; Double perovskite; MoTe2 HTL; Optimization; SCAPS 1D, Lead-free; SnS2 ETL
• ISSN: 2211-3797; 2211-3797
• DOI: 10.1016/j.rinp.2024.107751

[Display omitted] •FTO/LBSO/Cs2PtI6/HTL/Au structure was examined to determine how ten-hole transport layers (HTLs) affect solar cell efficiency.•The FTO/ETL/Cs2PtI6/MoTe2/Au structure has been investigated with four electron transport layers (ETLs) (SnS2, LBSO, CdZnS, and PC60BM) to find the best combination.•Cs2PtI6 absorber, ETLs like SnS2, LBSO, CdZnS, and PC60BM thickness, acceptor, donor and defect density were tuning.•Optimized structures showed higher EQE than initial structures, showcasing optimized light absorption. Perovskite materials are getting attention day by day due to their numerous optoelectronic properties. Lead-free perovskites are well-known for various applications in photovoltaic devices due to their non-toxicity which has no impacts on both the environment and health. Cs2PtI6, a lead-free halide perovskite, is renowned for its broad-spectrum light absorption and remarkably high absorption coefficient. Its stability under ambient conditions surpasses that of numerous other halide perovskites, rendering it exceptionally appealing for photovoltaic applications. The device configuration with FTO/ETL/Cs2PtI6/HTL/Au is used in this study where 4 different ETLs and 10 HTLs are used to investigate the best device configuration. The impact of different device parameters like thickness, acceptor density, donor density, and defect density are optimized to attain the best efficient device configuration. SCAPS-1D simulator is used to perform numerical analysis under light intensity of AM 1.5 light spectrum (100 mW/cm2). After the optimization of different device parameters, the device configured with FTO/SnS2/Cs2PtI6/MoTe2/Au shows the best performance among four devices where PCE is 32.98 %, VOC is 1.11 V, JSC is 33.19 mA/cm2, FF is 88.89 %. This suggested Cs2PtI6-based perovskite solar cells demonstrate superior performance compared to numerous lead perovskite-based solar cells, highlighting Cs2PtI6 as a promising alternative for photovoltaic applications while mitigating toxicity concerns.