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<p>In this study, Cs<sub>2</sub>NaInI<sub>6</sub> a cesium-based double perovskite, is investigated as a novel absorber material owing to its favorable optoelectronic properties, stability, and eco-friendliness. In this study, we carried out a comprehensive computational investigation of Cs<sub>2</sub>NaInI<sub>6</sub> by combining Density Functional Theory (DFT) calculations with device-level simulations using SCAPS-1D. Electronic-structure analysis using the TB-mBJ potential revealed a direct band gap of 1.702&#xa0;eV. Using SCAPS-1D simulation, we systematically optimized device performance by analyzing optimum left metal contact (LMC) selection from (Cu, Fe, C, Au, W, Ni, Pd, Pt, Se), hole transport layer (HTL) from (CBTS, CuI, MoS<sub>2</sub>, P<sub>3</sub>HT, GaAs, CdTe, and CFTS), and electron-transport layer (ETL) from (WS<sub>2</sub>, ZnO, TiO<sub>2</sub>, and PCBM). The optimal cell, FTO/WS<sub>2</sub>/Cs<sub>2</sub>NaInI<sub>6</sub>/CBTS/Ni, achieved the highest power conversion efficiency (PCE) of 27.23%. The insights derived at the SCAPS-1D are subsequently integrated into PVsyst, enabling module-scale simulations that capture temperature fluctuations, irradiance variability, and system losses. From the assessment of PVsyst considering temperature dependence and irradiance variability the WS<sub>2</sub>-based module consisting of 72-cells outperform other ETL-based modules by achieving output power of 594.51W under 1000 W/m<sup>2</sup> irradiance. These findings provide valuable insights for the design of efficient, eco-friendly perovskite solar cells and support the advancement of Cs<sub>2</sub>NaInI<sub>6</sub>-based photovoltaics.</p>

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Fundamental optoelectronic and device physics of Cs2NaInI6 double halide perovskites from first-principles to multiscale modeling

  • 期刊论文

  • 发表日期：

    2026年5月14日

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  • Naaderah Badr Nadwi,
  • Sadika Rahman,
  • Ashraful Mujahid,
  • Nowshin Tabassum,
  • Mohammad Yasin Hayat Khan,
  • Md. Mayen Uddin,
  • Hmoud Al-Dmour,
  • Sohail Ahmad,
  • Md. Rasheduzzaman,
  • Md. Zahid Hasan

摘要

In this study, Cs2NaInI6 a cesium-based double perovskite, is investigated as a novel absorber material owing to its favorable optoelectronic properties, stability, and eco-friendliness. In this study, we carried out a comprehensive computational investigation of Cs2NaInI6 by combining Density Functional Theory (DFT) calculations with device-level simulations using SCAPS-1D. Electronic-structure analysis using the TB-mBJ potential revealed a direct band gap of 1.702 eV. Using SCAPS-1D simulation, we systematically optimized device performance by analyzing optimum left metal contact (LMC) selection from (Cu, Fe, C, Au, W, Ni, Pd, Pt, Se), hole transport layer (HTL) from (CBTS, CuI, MoS2, P3HT, GaAs, CdTe, and CFTS), and electron-transport layer (ETL) from (WS2, ZnO, TiO2, and PCBM). The optimal cell, FTO/WS2/Cs2NaInI6/CBTS/Ni, achieved the highest power conversion efficiency (PCE) of 27.23%. The insights derived at the SCAPS-1D are subsequently integrated into PVsyst, enabling module-scale simulations that capture temperature fluctuations, irradiance variability, and system losses. From the assessment of PVsyst considering temperature dependence and irradiance variability the WS2-based module consisting of 72-cells outperform other ETL-based modules by achieving output power of 594.51W under 1000 W/m2 irradiance. These findings provide valuable insights for the design of efficient, eco-friendly perovskite solar cells and support the advancement of Cs2NaInI6-based photovoltaics.