Role of functionalized acceptors in heteroleptic bipyridyl Cu(I) complexes for dye-sensitized solar cells

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• 作者：Xiaoqing Lu ; Yang Shao ; Ke Li ; Zigang Zhao ; Shuxian Wei…
• 关键词：Cu(I) sensitizer ; electronic structure ; optical property ; lightharvesting efficiency ; photo ; induced intramolecular electron transfer ; dye ; sensitized solar cell
• 刊名：Electronic Materials Letters
• 出版年：2016
• 出版时间：September 2016
• 年：2016
• 卷：12
• 期：5
• 页码：589-595
• 全文大小：535 KB
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Condensed Matter Physics
  Electronics, Microelectronics and Instrumentation
  Optical and Electronic Materials
  Thermodynamics
  Characterization and Evaluation of Materials
  
• 出版者：The Korean Institute of Metals and Materials, co-published with Springer Netherlands
• ISSN：2093-6788
• 卷排序：12

文摘

The intrinsic optoelectronic properties of heteroleptic bipyridyl Cu(I) complexes bearing functionalized acceptor subunits have been investigated by density functional theory and time-dependent DFT. The Cu(I) complexes exhibit distorted trigonal-pyramidal geometries and typical metal-to-ligand electron transfer characteristics at the long wavelength region. Replacing carboxylic acid with cyanoacrylic acid in acceptor subunits stabilizes the LUMO levels, thus lowering the HOMOLUMO energy gaps and facilitating favorable donor-to-acceptor intramolecular electron transfer and charge separation. Introduction of heteroaromatic groups and cyanoacrylic acid significantly improves the light-harvesting capability of the complexes. Our results highlight the effect of functionalized acceptors on the optoelectronic properties of bipyridyl Cu(I) complexes and provide a fresh perspective on screening of efficient sensitizers for dye-sensitized solar cells.