Wang Xinwei, Kavanagh Seán R, Walsh Aron
Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, U.K.
Center for the Environment, Harvard University, 29 Oxford St, Cambridge, Massachusetts 02138, United States.
ACS Energy Lett. 2024 Dec 16;10(1):161-167. doi: 10.1021/acsenergylett.4c02722. eCollection 2025 Jan 10.
Antimony sulfide (SbS) 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 SbS-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 SbS 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 SbS 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 SbS.
硫化锑（SbS）是单结太阳能电池和串联太阳能电池顶部子电池吸收层的一个有潜力的候选材料。然而，在过去十年中，基于SbS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统计方法研究本征点缺陷的非辐射载流子捕获率，来评估SbS的陷阱限制转换效率。我们的结果表明，硫空位作为有效的复合中心，将SbS的最大光电转换效率限制在16%。无论生长条件如何，硫空位的平衡浓度都保持相对较高，这表明这些空位对SbS性能存在内在限制。
