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<p>Double-junction tandem solar cells (TSCs) outperform single-junction photovoltaics by combining a wide-bandgap top cell and a narrow-bandgap bottom cell. Potassium-based double perovskites, K₂XAuCl₆ (<i>X</i> = Al, Ga), are investigated for sustainable energy applications using WIEN2k and SCAPS-1D simulations. Stability is verified via tolerance factor and formation energy analysis, while electronic structure studies reveal suitable bandgaps, except for K₂GaAuCl₆ under PBE. Optical evaluations show strong visible absorption, and thermoelectric analysis indicates high ZT values with excellent mechanical properties. SCAPS-1D simulations demonstrate that the tandem design achieves a J<sub>SC</sub> of 12.85&#xa0;mA/cm<sup>2</sup>, V<sub>OC</sub> of 2.20&#xa0;V, and a superior PCE of 22.39%, outperforming individual subcells. These results highlight K₂XAuCl₆ as a prospective material for future-generation inorganic perovskite solar cells.</p>

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Exploring photovoltaic device-level study of K2XAuCl6 (X = Al, Ga) double perovskites using DFT and SCAPS-1D approach

  • 期刊论文

  • 发表日期：

    2025年10月14日

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  • Deepa Thakur,
  • Aparna Dixit,
  • Jisha Annie Abraham,
  • Soni Mishra,
  • Abhishek K. Mishra,
  • Jaya Madan,
  • Rahul Pandey,
  • Nikhil Shrivastav,
  • Ramesh Sharma

摘要

Double-junction tandem solar cells (TSCs) outperform single-junction photovoltaics by combining a wide-bandgap top cell and a narrow-bandgap bottom cell. Potassium-based double perovskites, K₂XAuCl₆ (X = Al, Ga), are investigated for sustainable energy applications using WIEN2k and SCAPS-1D simulations. Stability is verified via tolerance factor and formation energy analysis, while electronic structure studies reveal suitable bandgaps, except for K₂GaAuCl₆ under PBE. Optical evaluations show strong visible absorption, and thermoelectric analysis indicates high ZT values with excellent mechanical properties. SCAPS-1D simulations demonstrate that the tandem design achieves a JSC of 12.85 mA/cm2, VOC of 2.20 V, and a superior PCE of 22.39%, outperforming individual subcells. These results highlight K₂XAuCl₆ as a prospective material for future-generation inorganic perovskite solar cells.