Theoretical insight into the spectral characteristics of Fe(II)-based complexes for dye-sensitized solar cells : Functionalized bipyridyl chromophores

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

  • Xiaoqing Lu
  • Ka-Shing Chau
  • Shuxian Wei
  • Zhigang Deng
  • Ning Ding
  • Lianming Zhao
  • Wenyue Guo

Detail(s)

Original languageEnglish
Pages (from-to)168-175
Journal / PublicationJournal of Organometallic Chemistry
Volume741-742
Issue number1
Publication statusPublished - 2013

Abstract

Fine tuning of electronic properties by virtue of the proper choice of functionalized chromophores would improve performance of absorption spectrum for dye-sensitized solar cells (DSSCs). We report herein a theoretical investigation on a series of bipyridyl Fe(II)-based complexes with general formula [FeLL0(NCS)2] (L, L0 = 4,40-substituted-2,20-bipyridine) by density functional theory (DFT) and timedependent DFT (TD-DFT). Molecular geometries, electronic structures, and optical absorption spectra are predicted in methyl cyanide (MeCN) solution. [FeLL0(NCS)2] derivatives display Fe / bipyridine metal-to-ligand charge transfer (MLCT) and ligand-to-ligand charge transfer (LLCT) in the range of 350 e700 nm. Structural modifications by enhancing p-conjugation and introducing heteroaromatic groups on ancillary ligands lead to the upshift of most of molecular orbital energies, and remarkable increase in absorption intensity. Compared with Ru(II)-based sensitizers, bipyridyl Fe(II)-based complexes exhibit similar absorption spectral characteristics but better improving trend along with structural optimizations. © 2013 Elsevier B.V. All rights reserved.

Research Area(s)

  • Absorption spectrum, DFT/TD-DFT, Dye-sensitized solar cell, Electronic structure, Fe(II) photosensitizer

Citation Format(s)

Theoretical insight into the spectral characteristics of Fe(II)-based complexes for dye-sensitized solar cells : Functionalized bipyridyl chromophores. / Lu, Xiaoqing; Chau, Ka-Shing; Wei, Shuxian et al.

In: Journal of Organometallic Chemistry, Vol. 741-742, No. 1, 2013, p. 168-175.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review