Design and Optimization of High-Performance Novel RbPbBr3-Based Solar Cells with Wide-Band-Gap S-Chalcogenide Electron Transport Layers (ETLs)

Md Selim Reza; Md Ferdous Rahman; Abdul Kuddus; Mustafa K A Mohammed; Debashish Pal; Avijit Ghosh; Md Rasidul Islam; Sagar Bhattarai; Ibrahim A Shaaban; Mongi Amami

doi:10.1021/acsomega.3c08285

Design and Optimization of High-Performance Novel RbPbBr₃-Based Solar Cells with Wide-Band-Gap S-Chalcogenide Electron Transport Layers (ETLs)

ACS Omega. 2024 Apr 22;9(18):19824-19836. doi: 10.1021/acsomega.3c08285. eCollection 2024 May 7.

Authors

Affiliations

¹ Advanced Energy Materials and Solar Cell Research Laboratory, Department of Electrical and Electronic Engineering, Begum Rokeya University, Rangpur 5400, Bangladesh.
² Ritsumeikan Global Innovation Research Organization, Ritsumeikan University, Shiga 525-8577, Japan.
³ College of Engineering, University of Warith Al-Anbiyaa, Karbala 56001, Iraq.
⁴ Department of Material Science and Engineering, Tripura University, Agartala 799022, India.
⁵ Department of Electrical and Electronic Engineering, Bangamata Sheikh Fojilatunnesa Mujib Science & Technology University, Jamalpur 2012, Bangladesh.
⁶ Technology Innovation and Development Foundation, Indian Institute of Technology Guwahati, Guwahati 781039, Assam, India.
⁷ Department of Chemistry, Faculty of Science, King Khalid University, P.O. Box 960, Abha 61421, Saudi Arabia.

Abstract

Inorganic cubic rubidium-lead-halide perovskites have attracted considerable attention owing to their structural, electronic, and unique optical properties. In this study, novel rubidium-lead-bromide (RbPbBr₃)-based hybrid perovskite solar cells (HPSCs) with several high-band-gap chalcogenide electron transport layers (ETLs) of In₂S₃, WS₂, and SnS₂ were studied by density functional theory (DFT) and using the SCAPS-1D simulator. Initially, the band gap and optical performance were computed using DFT, and these results were utilized for the first time in the SCAPS-1D simulator. Furthermore, the impact of different major influencing parameters, that is, the thickness of the layer, bulk defect density, doping concentration, and defect density of interfaces, including the working temperature, were also investigated and unveiled. Further, a study on an optimized device with the most potential ETL (SnS₂) layer was performed systematically. Finally, a comparative study of different reported heterostructures was performed to explore the benchmark of the most recent efficient RbPbBr₃-based photovoltaics. The highest power conversion efficiency (PCE) was 29.75% for the SnS₂ ETL with V_oc of 0.9789 V, J_sc of 34.57863 mA cm^-2, and fill factor (FF) of 87.91%, while the PCEs of 21.15 and 24.57% were obtained for In₂S₃ and WS₂ ETLs, respectively. The electron-hole generation, recombination rates, and quantum efficiency (QE) characteristics were also investigated in detail. Thus, the SnS₂ ETL shows strong potential for use in RbPbBr₃-based hybrid perovskite high-performance photovoltaic devices.