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Simulation-driven materials engineering of CsBX3 perovskite solar cells for enhanced operational stability

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  • Mishra, Km Pragya
  • Pandey, Brijesh Kumar

Abstract

Cesium-based metal halide perovskite (CsBX3) has emerged as promising absorber materials for next-generation perovskite solar cells (PSCs). Despite their full potential, several challenges, such as minimizing structural defects, ensuring effective energy level alignment between the electron transport layer (ETL) and hole transport layer (HTL), and identifying optimal device architectures, have limited their practical performance. In this study, we utilized SCAPS-1D simulation software, to investigate various device configurations incorporating different CsBX3 compounds, including CsGeCl3, CsGeBr3, CsGeI3, CsSnCl3, CsSnBr3, CsSnI3, CsPbCl3, CsPbBr3, and CsPbI3. These materials were evaluated with a Copper Barium Tin Sulfide (CBTS) HTL and a Zinc Oxysulfide (ZnOS) ETL. CsBX3 compositions influence key parameters like absorber thickness, defect density, doping levels, resistances (both series and shunt), temperature effects, and interface properties. Among the different configurations optimization, the best performance came from a structure using the Au/CBTS/CsGeI3/ZnOS/ITO configuration. This setup delivered an impressive Voc of 1.2552 V, Jsc of 23.9512 mA/cm2, FF of 89.07 %, and an overall PCE of 26.78 %. These findings offer valuable guidance for the future design and optimization of CsBX3-based perovskite solar cells, reinforcing their potential in high-efficiency, stable photovoltaic technologies and supporting further experimental progress in this field.

Suggested Citation

  • Mishra, Km Pragya & Pandey, Brijesh Kumar, 2026. "Simulation-driven materials engineering of CsBX3 perovskite solar cells for enhanced operational stability," Renewable Energy, Elsevier, vol. 256(PB).
    • Handle: RePEc:eee:renene:v:256:y:2026:i:pb:s0960148125016714
    DOI: 10.1016/j.renene.2025.124007
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    1. Vakulchuk, Roman & Overland, Indra & Scholten, Daniel, 2020. "Renewable energy and geopolitics: A review," Renewable and Sustainable Energy Reviews, Elsevier, vol. 122(C).
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