Aktas Ece, Pudi Rajesh, Phung Nga, Wenisch Robert, Gregori Luca, Meggiolaro Daniele, Flatken Marion A, De Angelis Filippo, Lauermann Iver, Abate Antonio, Palomares Emilio
Institute of Chemical Research of Catalonia (ICIQ-BIST), Avda. Països Catalans, 16, Tarragona E-43007, Spain.
Departament de Química-Física i Inorgànica, Universitat Rovira i Virgili, Tarragona E-43007, Spain.
ACS Appl Mater Interfaces. 2022 Apr 20;14(15):17461-17469. doi: 10.1021/acsami.2c01981. Epub 2022 Apr 6.
The application of self-assembled molecules (SAMs) as a charge selective layer in perovskite solar cells has gained tremendous attention. As a result, highly efficient and stable devices have been released with stand-alone SAMs binding ITO substrates. However, further structural understanding of the effect of SAM in perovskite solar cells (PSCs) is required. Herein, three triphenylamine-based molecules with differently positioned methoxy substituents have been synthesized that can self-assemble onto the metal oxide layers that selectively extract holes. They have been effectively employed in p-i-n PSCs with a power conversion efficiency of up to 20%. We found that the perovskite deposited onto SAMs made by para- and ortho-substituted hole selective contacts provides large grain thin film formation increasing the power conversion efficiencies. Density functional theory predicts that para- and ortho-substituted position SAMs might form a well-ordered structure by improving the SAM's arrangement and in consequence enhancing its stability on the metal oxide surface. We believe this result will be a benchmark for the design of further SAMs.
自组装分子（SAMs）作为电荷选择性层在钙钛矿太阳能电池中的应用已引起了极大关注。因此，通过独立的SAMs与ITO基板结合，已经发布了高效且稳定的器件。然而，需要对SAM在钙钛矿太阳能电池（PSC）中的作用进行进一步的结构理解。在此，合成了三种具有不同位置甲氧基取代基的三苯胺基分子，它们可以自组装到选择性提取空穴的金属氧化物层上。它们已有效地应用于p-i-n PSC中，功率转换效率高达20%。我们发现，沉积在由对位和邻位取代的空穴选择性接触制成的SAMs上的钙钛矿可形成大晶粒薄膜，从而提高功率转换效率。密度泛函理论预测，对位和邻位取代的SAMs可能通过改善SAM的排列形成有序结构，从而增强其在金属氧化物表面的稳定性。我们相信这一结果将成为进一步设计SAMs的基准。
