Optimization of Sr 3 NCl 3 -based perovskite solar cell performance through the comparison of different electron and hole transport layers Nondon Lal Dey a , Md. Shamim Reza b,* , Avijit Ghosh b,** , Hmoud Al-Dmour c , Mahbuba Moumita d , Md. Selim Reza b , Sabina Sultana e , Abul Kashem Mohammad Yahia f , Mohammad Shahjalal f , Nasser S. Awwad g , Hala A. Ibrahium h a Department of Physics, University of Louisiana at Lafayette, 104 E University Ave, Lafayette, LA, 70504, USA b Department of Electrical and Electronic Engineering, Begum Rokeya University, Rangpur-5400, Bangladesh c Mutah University, Faculty of Science, Department of Physics., 61710, Jordan d Department of Mathematics, Lamar University, Beaumont, TX-77705, USA e Department of Botany, Lalmatia Govt. Mohila College, Dhaka, 1207, Bangladesh f Department of Industrial and Systems Engineering, Lamar University, 4400 MLK Blvd, PO Box-10009, Beaumont, 77710, Texas, USA g Department of Chemistry, Faculty of Science, King Khalid University, PO Box 9004, Abha, 61413, Saudi Arabia h Department of Biology, Faculty of Science, King Khalid University, PO Box 9004, Abha, 61413, Saudi Arabia ARTICLE INFO Keywords: ZnO ETL MASnBe 3 HTL Sr 3 NCl 3 perovskites Photovoltaic Efficiency ABSTRACT Strontium Nitride Trichloride (Sr 3 NCl 3 ) is a promising absorber material for solar cells due to its unique struc- tural, electrical, and optical properties. We conducted a thorough investigation to scrutinize the structural, optical, and electronic characteristics and the photovoltaic efficiency of double-heterojunction solar cells uti- lizing Sr 3 NCl 3 absorbers. Various metals were evaluated for the front and rear contacts to determine the optimal metal-semiconductor interface, with the study determining that silver (Ag) is the most suitable option for the front contact and nickel (Ni) for the back contact. The PV performance of innovative Sr 3 NCl 3 absorber-based cell structures was evaluated with two different Hole Transport Layers (HTLs), MASnBe 3 and CBTS, alongside ZnO and WS 2 serving as the transition metal dichalcogenide (TMD) Electron Transport Layers (ETLs). This investi- gation examined a range of factors, such as layer thickness, operational temperature, doping density, defect densities at both the interfaces and within the bulk, carrier generation and recombination rates, quantum effi- ciency (QE), series versus shunt resistance, absorption coefficient, and current density-voltage (J-V) character- istics, utilizing the SCAPS-1D simulator software. Fine-tuning of both two HTL and ETL revealed that the highest power conversion efficiency (PCE) of 27.34 % with J SC of 19.78 mA/cm 2 , fill factor (FF) of 88.84 %, and V OC of 1.56 V was achieved with MASnBe 3 HTL and ZnO ETL, while the lowest PCE of 25.55 %, with J SC of 19.77 mA/ cm 2 , FF of 89.07 %, and V OC of 1.45 V was obtained for CBTS HTL and WS 2 ETL, respectively. These findings highlight the promising potential of Sr 3 NCl 3 absorbers with ZnO as ETL and MASnBe 3 as HTL for developing advanced perovskites heterostructure solar cells for enhanced performance in the future. 1. Introduction A perovskite-structured chemical serves as the light-harvesting active layer in perovskite solar cells, a potential technique for high- efficiency solar energy conversion. A clean, renewable, and cost- effective energy source like solar power is essential. Solar cells are a promising option to reduce reliance on fossil fuels and lower power generation costs. However, challenges like limited light absorption due to bandgap restrictions need to be overcome to maximize efficiency [1–3]. In our country, government initiatives are promoting solar power as a key component of electrification programs [4]. Transitioning to sustainable energy sources is crucial for the progress and well-being of nations, as continued use of fossil fuels leads to environmental and health issues [5]. Scientists are giving alternative energy sources like solar power priority to meet energy requirements and minimize envi- ronmental damage [6]. Presently accounting for more than 90 % of * Corresponding author. ** Corresponding author. E-mail addresses: shamim.eee1616034@gmail.com (Md.S. Reza), avijitghosheee@gmail.com (A. Ghosh). Contents lists available at ScienceDirect Journal of Physics and Chemistry of Solids journal homepage: www.elsevier.com/locate/jpcs https://doi.org/10.1016/j.jpcs.2024.112386 Received 2 August 2024; Received in revised form 24 September 2024; Accepted 14 October 2024 Journal of Physics and Chemistry of Solids 196 (2025) 112386 Available online 16 October 2024 0022-3697/© 2024 Elsevier Ltd. All rights are reserved, including those for text and data mining, AI training, and similar technologies.