First-principles investigation and photovoltaic assessment of Cs2SnZ6 (Z = Cl, Br, I) lead-free perovskites for future solar technologies

IF 4.6 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY
RSC Advances Pub Date : 2025-07-24 DOI:10.1039/D5RA03487F
Md. Ferdous Rahman, Abu Saiyed, Md. Faruk Hossain, Latha Marasamy, Tanvir Al Galib, Mahabur Rahman and Mutasem Z. Bani-Fwaz
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Abstract

This study presents a comprehensive first-principles and device-level investigation into the structural, electronic, optical, and photovoltaic properties of vacancy-ordered lead-free perovskites Cs2SnZ6 (Z = Cl, Br, I) for next-generation solar energy conversion. Using density functional theory (DFT), we examined the structural stability, band structure, density of states, and optical response of Cs2SnCl6, Cs2SnBr6, and Cs2SnI6. The calculated direct bandgaps are 2.652 eV for Cs2SnCl6, 1.358 eV for Cs2SnBr6, and 0.228 eV for Cs2SnI6, demonstrating significant tunability through halide substitution. Optical analyses reveal strong absorption in the visible spectrum, with a redshift in absorption onset from Cl to I, enhancing light-harvesting capabilities. To assess device performance, SCAPS-1D simulations were employed with four different electron transport layers (ETLs): CdS, IGZO, SnS2, and ZnS. The Cs2SnBr6-based PSC with IGZO ETL achieved the highest power conversion efficiency (PCE) of 26.22%, driven by optimal band alignment and balanced charge transport. Meanwhile, Cs2SnI6, despite exhibiting ultrahigh short-circuit current densities (JSC > 70 mA cm−2) due to its narrow bandgap, showed poor performance with ZnS ETL due to mismatched energy levels. These results highlight the potential of Cs2SnZ6 perovskites as promising lead-free absorber materials and emphasize the critical role of ETL compatibility and absorber optimization in achieving high-efficiency solar cells.

Abstract Image

Cs2SnZ6 (Z = Cl, Br, I)无铅钙钛矿在未来太阳能技术中的第一性原理研究和光伏评价
本研究对用于下一代太阳能转换的空位有序无铅钙钛矿Cs2SnZ6 (Z = Cl, Br, I)的结构、电子、光学和光伏性质进行了全面的第一性原理和器件级研究。利用密度泛函理论(DFT)研究了Cs2SnCl6、Cs2SnBr6和Cs2SnI6的结构稳定性、能带结构、态密度和光学响应。计算得到的直接带隙为:Cs2SnCl6为2.652 eV, Cs2SnBr6为1.358 eV, Cs2SnI6为0.228 eV,通过卤化物取代显示出明显的可调性。光学分析显示在可见光谱中有很强的吸收,从Cl到I的吸收开始有红移,增强了光收集能力。为了评估器件性能,SCAPS-1D模拟采用了四种不同的电子传输层(etl): CdS、IGZO、SnS2和ZnS。基于cs2snbr6的IGZO ETL PSC在最佳能带对准和平衡电荷输运的驱动下获得了最高的功率转换效率(PCE),达到26.22%。同时,Cs2SnI6尽管表现出超高的短路电流密度(JSC >;70 mA cm−2),由于其窄带隙,表现出较差的性能与ZnS ETL由于不匹配的能级。这些结果突出了Cs2SnZ6钙钛矿作为无铅吸收材料的潜力,并强调了ETL相容性和吸收剂优化在实现高效太阳能电池中的关键作用。
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来源期刊
RSC Advances
RSC Advances chemical sciences-
CiteScore
7.50
自引率
2.60%
发文量
3116
审稿时长
1.6 months
期刊介绍: An international, peer-reviewed journal covering all of the chemical sciences, including multidisciplinary and emerging areas. RSC Advances is a gold open access journal allowing researchers free access to research articles, and offering an affordable open access publishing option for authors around the world.
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