适用于太阳能电池的新型无铅四元硫碘化物优异光电性能的第一性原理研究

摘要/Abstract

摘要： 有机-无机混合卤化钙钛矿因优异的光电性能和制备简易而受到了许多国内外科研人员关注。然而,有机-无机杂化卤化钙钛矿的稳定性不佳和铅的毒性限制了其商业应用。四元硫碘化物,由于ns²孤对阳离子和更强的金属-硫键,具有适当的带隙、高介电常数和良好的稳定性。本文提出了一种新的四元硫碘化物材料Ba₂BiS₂I₃以解决铅基钙钛矿所面临的稳定性和毒性问题。通过第一性原理计算,确定了该材料具有适当太阳能电池带隙、高介电常数、较小的有效质量和低激子结合能,有潜力成为新的优异光伏材料。此外,计算预测这些材料具有出色的光吸收性能。Ba₂BiS₂I₃的理论光谱极限最大效率超过28%。这项研究为无铅四元硫碘化物用于新的光伏材料提供了可能性。

关键词: 第一性原理计算, 无铅类钙钛矿, 高吸光系数, 高SMLE, 太阳能电池

Abstract: Organic-inorganic hybrid halide perovskites have garnered significant attention as photovoltaic materials due to their exceptional solar cell performance and ease of fabrication. Nevertheless, their commercial viability remains hindered by poor stability and Pb-related toxicity. Quaternary thioiodides, defined by ns² lone pair cations and robust metal-chalcogen bonds, exhibit favorable properties including suitable bandgaps, high permittivity, and enhanced stability. In this study, a novel quaternary thioiodide material, Ba₂BiS₂I₃, aiming to overcome the stability and toxicity issues faced by lead-based perovskites, has been proposed. Employing first-principles calculations, it is determined that this material possesses an appropriate solar cell bandgap, high dielectric constant, low effective mass, and low exciton binding energy, showing potential as a new outstanding photovoltaic material. Moreover, our calculations indicate superior optical absorption properties for this material. Notably, the theoretical spectroscopic limit for maximal efficiency of Ba₂BiS₂I₃ exceeds 28%. This investigation establishes the potential of lead-free quaternary thioiodides in advancing photovoltaic technology.

Key words: first-principle calculation, lead-free perovskite-like, high absorption coefficient, high SMLE, solar cell

中图分类号:

TB34
TM914.4

王蕾蕾, 尹振华, 张蕴可, 刘磊, 陈名. 适用于太阳能电池的新型无铅四元硫碘化物优异光电性能的第一性原理研究[J]. 人工晶体学报, 2024, 53(5): 803-809.

WANG Leilei, YIN Zhenhua, ZHANG Yunke, LIU Lei, CHEN Ming. First-Principles Study of Lead-Free Quaternary Thioiodides with Outstanding Optoelectronic Properties for Solar Cells[J]. Journal of Synthetic Crystals, 2024, 53(5): 803-809.

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