Discovering the relationship between sulfide and selenide-based HTLs and cubic Ba3SbI3 solar cells with SCAPS-1D and machine learning modelling

• Published in: Inorganic chemistry communications 2025-03, Vol.173, p.113782, Article 113782
• Main Authors: Ghosh, Avijit, Hasan, Md Rafid, Moumita, Mahbuba, Apu, Kutub Uddin, Begum, Shirin, Rahman, Abdur, Bappy, Md Aliahsan, Ahmed, Shahan, Kumar, Yedluri Anil, Hassan, Abeer A., Alrafai, H.A.
• Format: Article
• Language: English
• Subjects: Ba3Sbl3; ETL; HTL; Machine learning; Sb2S3; Solar Cell
• ISSN: 1387-7003
• DOI: 10.1016/j.inoche.2024.113782

[Display omitted] •SCAPS-1D program and machine learning have been utilized to perform this work.•The effect of two- HTLs (SnSe/Sb2S3) on the performances of Al/FTO/CdS/Ba3Sbl3/HTL/Ni solar cells were deeply investigated.•The thickness, doping, and defect density of absorber, ETL, and HTL layers, JV, QE, and temperature effect were adjusted.•This study achieved maximum 0.907 V of VOC, 43.790 mAcm−2 of JSC, 32.06 % of PCE and 80.73 % of FF with optimum structure.•This configuration will significantly benefit the evaluation of new-generation solar cells. This study investigates the possibility of creating stable, effective perovskite solar cells (PSCs) by combining Hole transport layers (HTLs) with barium-based homologous series compounds, which act as absorbers. A perovskite absorber layer (PAL) of tri-barium antimony triiodide (Ba3Sbl3) and an electron transport layer of cadmium sulfide (CdS) and HTLs, such as SnSe and Sb2S3, make up the proposed structure in this study. Utilizing SCAPS-1D simulator, this research computationally evaluated an innovative perovskite absorber solar cell. This investigation examines the manner in which the output of a solar device is modified by the doping density, defect density, the active layer’s thickness, and ETL, along with the interface defect densities. Additionally, the study highlights the evaluation of the temperature effect on the suggested PSC’s functionality. However, in the reference architecture of Al/FTO/CdS/Ba3Sbl3/Ni, the open circuit voltage (VOC) is 0.683 V, the short circuit current density (JSC) is 43.677 mAcm−2, PCE is 25.11 %, and the fill factor (FF) is 84.23 %. By integrating SnSe/Sb2S3 layers as an HTL with the analyzed structure of Al/FTO/CdS/Ba3Sbl3/(SnSe/Sb2S3)/Ni, enhanced 0.796/0.907 V of VOC, 43.838/43.790 mAcm−2 of JSC, 29.92/32.06 % of PCE, and 85.73/80.73 % of FF are measured, which are the main novelty. In order to make predictions about the solar cells’ performance parameters, we next trained a machine learning (ML) model. With an accuracy rate of about 84 %, ML forecasted the performance matrix of the studied solar cells. An affordable thin-film solar cell comprised of Ba3Sbl3 may be the outcome of this research’s practical design and the significant findings it reveals.