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<p>This study investigates the double-perovskite hydride K<sub>2</sub>MnTlH<sub>6</sub> as a promising and previously unexplored absorber for perovskite solar cells (PSCs) using the SCAPS-1D simulator. Key parameters including the electron-transport layer (WS<sub>2</sub>), hole-transport layer (CBTS), absorber thickness, defect density, and doping concentration are systematically optimized. Results show that WS₂ and CBTS provide favorable band alignment and efficient carrier extraction, enhancing the open-circuit voltage (V<sub>OC</sub>), short-circuit current density (J<sub>SC</sub>), fill factor (FF), and overall power conversion efficiency (PCE). Interfacial defect densities at the WS<sub>2</sub>/K<sub>2</sub>MnTlH<sub>6</sub> and K<sub>2</sub>MnTlH<sub>6</sub>/CBTS interfaces are analyzed to elucidate recombination and charge-transfer behavior. Additional evaluations of series resistance, shunt resistance, and operating temperature assess device performance under realistic conditions. The optimized configuration achieves a V<sub>OC</sub> of 1.13&#xa0;V, J<sub>SC</sub> of 34.74&#xa0;mA/cm², FF of 83.56%, and a PCE of 29.41%, confirming K<sub>2</sub>MnTlH<sub>6</sub> as a strong candidate for next-generation, environmentally friendly PSCs.</p>

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Lead-free K2MnTlH6 double perovskite solar cells with WS2/CBTS interfaces achieving > 29% efficiency: a comprehensive SCAPS-1D simulation study

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年6月15日

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  • Okba Saidani,
  • Abderrahim Yousfi,
  • Mahmood M. S. Abdullah,
  • Hamad A. Al-Lohedan,
  • Samir Benaniba,
  • Rabah Boubaaya,
  • Mokhtar Djendel,
  • Abdelhalim Brahimi,
  • Mekuria Tsegaye Alemu

摘要

This study investigates the double-perovskite hydride K2MnTlH6 as a promising and previously unexplored absorber for perovskite solar cells (PSCs) using the SCAPS-1D simulator. Key parameters including the electron-transport layer (WS2), hole-transport layer (CBTS), absorber thickness, defect density, and doping concentration are systematically optimized. Results show that WS₂ and CBTS provide favorable band alignment and efficient carrier extraction, enhancing the open-circuit voltage (VOC), short-circuit current density (JSC), fill factor (FF), and overall power conversion efficiency (PCE). Interfacial defect densities at the WS2/K2MnTlH6 and K2MnTlH6/CBTS interfaces are analyzed to elucidate recombination and charge-transfer behavior. Additional evaluations of series resistance, shunt resistance, and operating temperature assess device performance under realistic conditions. The optimized configuration achieves a VOC of 1.13 V, JSC of 34.74 mA/cm², FF of 83.56%, and a PCE of 29.41%, confirming K2MnTlH6 as a strong candidate for next-generation, environmentally friendly PSCs.