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Investigating the theoretical performance of Cs 2 TiBr 6 ‐based perovskite solar cell with La‐doped BaSnO 3 and CuSbS 2 as the charge transport layers
Author(s) -
Shivesh Kumar,
Alam Intekhab,
Kushwaha Arun Kumar,
Kumar Manish,
Singh Satya Vir
Publication year - 2022
Publication title -
international journal of energy research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.808
H-Index - 95
eISSN - 1099-114X
pISSN - 0363-907X
DOI - 10.1002/er.7546
Subject(s) - doping , work function , band gap , open circuit voltage , perovskite (structure) , materials science , density functional theory , perovskite solar cell , optoelectronics , analytical chemistry (journal) , chemistry , voltage , solar cell , layer (electronics) , nanotechnology , electrical engineering , crystallography , computational chemistry , chromatography , engineering
Summary A lead‐free, completely inorganic, and nontoxic Cs 2 TiBr 6 ‐based double perovskite solar cell (PSC) was simulated via SCAPS 1‐D. La‐doped BaSnO 3 (LBSO) was applied as the electron transport layer (ETL) unprecedentedly in the simulation study of PSCs, while CuSbS 2 was utilized as the hole transport layer (HTL). wxAMPS was used to validate the results of SCAPS simulations. Moreover, the first‐principle density function theory (DFT) calculations were performed for validating the 1.6 eV bandgap of the Cs 2 TiBr 6 absorber. To enhance the device performance, we analyzed and optimized various parameters of the PSC using SCAPS. The optimum thickness, defect density, and bandgap of the absorber were 1000 nm, 10 13 cm −3 , and 1.4 eV, respectively. Furthermore, the optimum thickness, hole mobility, and electron affinity of the HTL were 400 nm, 10 2 cm 2 V −1 s −1 , and 4.1 eV, respectively. However, the ETL thickness had a negligible effect on the device's efficiency. The optimized values of doping density for the absorber layer, HTL, and ETL were 10 15 , 10 20 , and 10 21 cm −3 , respectively. Herein, the effect of different HTLs was analyzed by matching up the built‐in voltage ( V bi ) in respect of the open‐circuit voltage ( V OC ). It was found that the V bi was directly proportional to the V OC , and CuSbS 2 was the champion in terms of efficiency for the PSC. The optimum work function of metal contact and temperature of the PSC were 5.9 eV and 300 K, respectively. After the final optimization, the device achieved an exhilarating PCE of 29.13%. Novelty Statement LBSO was used as the ETL for the very first time in the simulation study of PSCs, while CuSbS 2 was utilized as the HTL. DFT calculations were performed to understand the electronic behavior of Cs 2 TiBr 6 absorber and validation of the SCAPS simulation results was accomplished via wxAMPS. Different parameters of the absorber layer, ETL, and HTL were optimized using SCAPS and a PCE of 29.13% was achieved after the final optimization of the device.