美国托莱多大学Yanfa Yan团队报道了稳定高效倒置钙钛矿太阳能电池Lewis碱分子的合理设计。相关研究成果于2023年2月17日发表在国际顶尖学术期刊《科学》。

已知在界面和晶界处结合未配位的铅原子的路易斯碱分子可增强金属卤化物钙钛矿太阳能电池（PSCs）的耐久性。

使用密度泛函理论计算研究发现，路易斯碱分子库的成员中，含磷化氢的分子具有最强的结合能。实验上，在最大功率点和约40°C下，在模拟AM1.5照明下连续运行3500小时后，用1,3-双（二苯基膦）丙烷（DPPP）（一种钝化、结合和桥接界面和GBs的二膦-路易斯碱）处理的最佳倒置PSC的功率转换效率（PCE）略高于其初始PCE约23%。DPPP处理的装置在85°C的开路条件下保持>1500小时后，PCE也出现了类似的增加。

附：英文原文

Title: Rational design of Lewis base molecules for stable and efficient inverted perovskite solar cells

Author: Chongwen Li, Xiaoming Wang, Enbing Bi, Fangyuan Jiang, So Min Park, You Li, Lei Chen, Zaiwei Wang, Lewei Zeng, Hao Chen, Yanjiang Liu, Corey R. Grice, Abasi Abudulimu, Jaehoon Chung, Yeming Xian, Tao Zhu, Huagui Lai, Bin Chen, Randy J. Ellingson, Fan Fu, David S. Ginger, Zhaoning Song, Edward H. Sargent, Yanfa Yan

Issue&Volume: 2023-02-17

Abstract: Lewis base molecules that bind undercoordinated lead atoms at interfaces and grain boundaries (GBs) are known to enhance the durability of metal halide perovskite solar cells (PSCs). Using density functional theory calculations, we found that phosphine-containing molecules have the strongest binding energy among members of a library of Lewis base molecules studied herein. Experimentally, we found that the best inverted PSC treated with 1,3-bis(diphenylphosphino)propane (DPPP), a diphosphine Lewis base that passivates, binds, and bridges interfaces and GBs, retained a power conversion efficiency (PCE) slightly higher than its initial PCE of ~23% after continuous operation under simulated AM1.5 illumination at the maximum power point and at ~40°C for >3500 hours. DPPP-treated devices showed a similar increase in PCE after being kept under open-circuit conditions at 85°C for >1500 hours.

DOI: ade3970

Source: https://www.science.org/doi/10.1126/science.ade3970