Rational design of Lewis base molecules for stable and efficient inverted perovskite solar cells
Rational design of Lewis base molecules for stable and efficient inverted perovskite solar cells
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DOI：
10.1126/science.ade3970
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发表时间：
2023-02-17
期刊：
影响因子：
56.9
通讯作者：
Yan, Yanfa
中科院分区：
文献类型：
--
作者：
Li, Chongwen;Wang, Xiaoming;Yan, Yanfa
已知在界面和晶界（GB）处结合配位不足的铅原子的刘易斯碱分子增强金属卤化物钙钛矿太阳能电池（PSC）的耐久性。使用密度泛函理论计算，我们发现，含膦的分子具有最强的结合能之间的刘易斯碱分子库的成员在此研究。实验上，我们发现用1，3-双（二苯基膦基）丙烷（DPPP），一种钝化、结合和桥接界面和GB的二膦刘易斯碱，在模拟的AM1.5照明下在最大功率点和在类似于40摄氏度的连续操作之后，3500小时DPPP处理的装置在85摄氏度下保持在开路条件下> 1500小时后显示出类似的PCE增加。
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 similar to 23% after continuous operation under simulated AM1.5 illumination at the maximum power point and at similar to 40 degrees C for >3500 hours. DPPP-treated devices showed a similar increase in PCE after being kept under open-circuit conditions at 85 degrees C for >1500 hours.