Antimony sulfide (Sb₂S₃) is a promising candidate as an absorber layer for single-junction solar cells and the top subcell in tandem solar cells. However, the power conversion efficiency of Sb₂S₃-based solar cells has remained stagnant over the past decade, largely due to trap-assisted nonradiative recombination. Here we assess the trap-limited conversion efficiency of Sb₂S₃ by investigating nonradiative carrier capture rates for intrinsic point defects using first-principles calculations and Sah–Shockley statistics. Our results show that sulfur vacancies act as effective recombination centers, limiting the maximum light-to-electricity efficiency of Sb₂S₃ to 16%. The equilibrium concentrations of sulfur vacancies remain relatively high, regardless of growth conditions, indicating the intrinsic limitations imposed by these vacancies on the performance of Sb₂S₃.

中文翻译：

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硫空位限制了 Sb2S3 太阳能电池的开路电压


硫化锑 （Sb₂， S₃） 是单结太阳能电池和串联太阳能电池中顶部子电池的吸收层的有前途的候选者。然而，在过去十年中，基于 Sb₂S₃ 的太阳能电池的功率转换效率一直停滞不前，这主要是由于陷阱辅助的非辐射复合。在这里，我们通过使用第一性原理计算和 Sah-Shockley 统计研究本征点缺陷的非辐射载流子捕获率来评估 Sb₂S₃ 的陷阱极限转换效率。我们的结果表明，硫空位充当有效的复合中心，将 Sb₂S₃ 的最大光电效率限制为 16%。无论生长条件如何，硫空位的平衡浓度都相对较高，这表明这些空位对 Sb₂S₃ 的性能施加了内在限制。