吡啶类太阳能电池光敏染料的理论分子设计

Theoretical molecular design of polypyridyl Ruthenium photosensitizers for solar energy cell

针对金属钌联吡啶配合物,以N3染料分子为基础,设计了一系列理论模型配合物,cis/trans-[RuII(dcbpy)(L)2(X)2](L=NH3,Pyridine;X=NCS,Cl,CN;dcbpy=4,4′-bis(car-boxylic acid)-2,2′-bipyridine)配合物。采用密度泛函理论(DFT)中的B3LYP方法和LanL2DZ基组优化了配合物的几何结构。在含时密度泛函方法(TD-DFT)和极化连续介质模型(PCM)级别下,计算了以上12个配合物在溶液中电子吸收光谱。通过与N3染料的实验数据对比,讨论了模型配合物的电子跃迁性质,同时研究了受体(L)和供体(X)配体变化对光谱跃迁影响的规律性。

Polypyridyl Ruthenium（Ⅱ） complexes are one of highly efficient and stable photosensitizers as application in the dye -sensitized solar cells （DSSCs）. On the basis of the well -known N3 dye, 12 sensitizers, cis/trans - [RuII（dcbpy）（L）2（X）2]（L=NH3,Pyridine;X=NCS,Cl,CN;dcbpy=4,4′-bis（car-boxylic acid）-2,2′-bipyridine）, were designed theoretically. Their structures were optimized at the B3LYP/LanL2DZ level. The electronic spectra in solution were calculated using the Time - Dependent Density Functional Theory （TD - DFT） and PCM solvent -effect model. Compared with experimental values of the analogous N3 dye, the electronic properties of model complexes were discussed. Additionally, the effects of donor and acceptor ligands on spectroscopic properties of complexes were studied in the work.