Cu(I)-based sensitizers featuring 6,6′-dimethyl-4,4′-dicarboxylate-2,2′-bipyridine with functionalized 2,9-dimethyl-1,10-phenanthroline ligands: A structural, electronic and spectral investigation.
writer：S. X. Wei, X. F. Shi, X. Q. Lu,* Y. Shao, D. L. Jin, Z. G. Deng, Z. G. Zhao, K. Li, W. Y. Guo.
keywords：Dye-Sensitized Solar Cells, Cu(I) Sensitizer, Electronic Structures, Optical Property,Light-Harvesting Efficiency.
source：期刊
specific source：Sci. Adv. Mater.
Issue time：2015年
A series of heteroleptic Cu(I)-based complexes featuring 6,6′-dimethyl-4,4′-dicarboxylate-2,2′-bipyridine (dmdcbpy) with functionalized 2,9-dimethyl-1,10-phenanthroline (dmp) ligands are investigated by density functional theory (DFT) and time-dependent DFT (TD-DFT).Molecular geometry, electronic structure, and absorption spectral property are predicted in dichloromethane (CH2Cl2) solution. Our results show that increasing π-conjugation and heteroaromatic groups to ancillary dmp ligand would decrease HOMO–LUMO gap,broaden spectral cover range, boost absorption intensity, enhance light-harvesting efficiency (LHE), and thus improve the absorption spectral properties. Structural optimization on dmp ligand has comparable influence on the electronic structure, spectral property, and LHE of Cu(I)-based complexes featuring dmp and bpy ligands relative to those featuring double bpy ligands. This work highlights that heteroleptic Cu(I)-based sensitizers with more efficient functionalized groups would provide potential application prospect in DSSCs.