Role of Functionalized Acceptors in Heteroleptic Bipyridyl Cu(I) Complexes for Dye-Sensitized Solar Cells
- Resource Type
- Article
- Authors
- Xiaoqing Lu; Yang Shao; Ke Li; Zigang Zhao; Shuxian Wei; Wenyue Guo
- Source
- Electronic Materials Letters, 12(5), pp.589-595 Sep, 2016
- Subject
- 전자/정보통신공학
- Language
- English
- ISSN
- 2093-6788
1738-8090
The intrinsic optoelectronic properties of heteroleptic bipyridyl Cu(I)complexes bearing functionalized acceptor subunits have beeninvestigated by density functional theory and time-dependent DFT. TheCu(I) complexes exhibit distorted trigonal-pyramidal geometries andtypical metal-to-ligand electron transfer characteristics at the longwavelength region. Replacing carboxylic acid with cyanoacrylic acid inacceptor subunits stabilizes the LUMO levels, thus lowering the HOMOLUMOenergy gaps and facilitating favorable donor-to-acceptorintramolecular electron transfer and charge separation. Introduction ofheteroaromatic groups and cyanoacrylic acid significantly improves thelight-harvesting capability of the complexes. Our results highlight theeffect of functionalized acceptors on the optoelectronic properties ofbipyridyl Cu(I) complexes and provide a fresh perspective on screeningof efficient sensitizers for dye-sensitized solar cells.