Cs₂AuBiCl₆ is considered to be a potential lead‐free double perovskite alternative for perovskite solar cells. Its electronic and optical properties are investigated using density functional theory. The electronic properties of Cs₂AuBiCl₆ material ensure a bandgap of 1.40 eV (without considering SOC) and 1.12 eV (with SOC) using mBJ exchange‐correlation functional, close to the optimal bandgap for solar cell application as per the Shockley–Queisser limit. Optical properties suggest a high absorption coefficient ≈10⁵ cm⁻¹ with low reflectance, making it the optimal absorber material. Furthermore, the photovoltaic performance of Cs₂AuBiCl₆ based single‐junction transparent conducting oxide (TCO)/IDL1/Cs₂AuBiCl₆/IDL2/Cu₂O solar cell is investigated using SCAPS‐1D device simulation program. The impact of electron affinity, thickness, carrier concentration, defect density, and interface defect density is examined using interface defect layer (IDL) on the photovoltaic performance. The maximum photoconversion efficiency (PCE) of ≈22.18% is noticed for optimized material's parameters. These studies on TCO/IDL1/Cs₂AuBiCl₆/IDL2/Cu₂O solar cell will provide guidelines for designing and developing an efficient lead‐free perovskite‐based solar cell as an alternative to conventional halide perovskite materials based solar cell.

中文翻译：

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无机无铅Cs2AuBiCl6钙钛矿吸收体和基于Cu2O空穴传输材料的单结太阳能电池，具有22.18％的功率转换效率

Cs ₂ AuBiCl ₆被认为是钙钛矿太阳能电池的潜在无铅双钙钛矿替代品。使用密度泛函理论研究了其电子和光学性质。Cs ₂ AuBiCl ₆材料的电子性能使用mBJ交换相关函数确保带隙为1.40 eV（不考虑SOC）和1.12 eV（带SOC），接近肖克利-奎塞尔极限的太阳能电池应用的最佳带隙。光学特性表明具有高吸收系数≈10 ⁵厘米^-1具有低的反射率，使之成为最佳的吸收材料。此外，Cs ₂ AuBiCl ₆的光电性能使用SCAPS-1D器件仿真程序研究了基于有机硅的单结透明导电氧化物（TCO）/ IDL1 / Cs ₂ AuBiCl ₆ / IDL2 / Cu ₂ O太阳能电池。使用界面缺陷层（IDL）来检查电子亲和力，厚度，载流子浓度，缺陷密度和界面缺陷密度对光伏性能的影响。对于优化的材料参数而言，最大的光电转换效率（PCE）约为22.18％。这些关于TCO / IDL1 / Cs ₂ AuBiCl ₆ / IDL2 / Cu ₂ O太阳能电池的研究将为设计和开发高效的无铅钙钛矿基太阳能电池提供指导，以替代传统的卤化物钙钛矿材料基太阳能电池。