回到未来：用于染料敏化太阳能电池中全配体铜（I）基染料的不对称DπA 2,2'-联吡啶配体

Back to the future: asymmetrical DπA 2,2'-bipyridine ligands for homoleptic copper(i)-based dyes in dye-sensitised solar cells.

作者信息

Risi Guglielmo, Devereux Mike, Prescimone Alessandro, Housecroft Catherine E, Constable Edwin C

机构信息

Department of Chemistry, University of Basel BPR 1096, Mattenstrasse 24a 4058 Basel Switzerland

Department of Chemistry, University of Basel Klingelbergstrasse 80 CH-4056 Basel Switzerland.

出版信息

RSC Adv. 2023 Jan 31;13(7):4122-4137. doi: 10.1039/d3ra00437f.

Metal complexes used as sensitisers in dye-sensitised solar cells (DSCs) are conventionally constructed using a push-pull strategy with electron-releasing and electron-withdrawing (anchoring) ligands. In a new paradigm we have designed new DπA ligands incorporating diarylaminophenyl donor substituents and phosphonic acid anchoring groups. These new ligands function as organic dyes. For two separate classes of DπA ligands with 2,2'-bipyridine metal-binding domains, the DSCs containing the copper(i) complexes [Cu(DπA)] perform better than the push-pull analogues [Cu(DD)(AA)]. Furthermore, we have shown for the first time that the complexes [Cu(DπA)] perform better than the organic DπA dye in DSCs. The synthetic studies and the device performances are rationalised with the aid of density functional theory (DFT) and time-dependent DFT (TD-DFT) studies.

染料敏化太阳能电池（DSC）中用作敏化剂的金属配合物通常采用推挽策略构建，使用供电子和吸电子（锚定）配体。在一种新的模式中，我们设计了包含二芳基氨基苯基供体取代基和膦酸锚定基团的新型DπA配体。这些新配体起有机染料的作用。对于具有2,2'-联吡啶金属结合域的两类不同的DπA配体，含有铜（I）配合物[Cu（DπA）]的DSC比推挽类似物[Cu（DD）（AA）]表现更好。此外，我们首次表明，配合物[Cu（DπA）]在DSC中比有机DπA染料表现更好。借助密度泛函理论（DFT）和含时密度泛函理论（TD-DFT）研究，对合成研究和器件性能进行了合理化分析。