Theoretical characterization of ruthenium complexes containing functionalized bithiophene ligands for dye-sensitized solar cells

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

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Author(s)

Detail(s)

Original languageEnglish
Pages (from-to)1632-1639
Journal / PublicationJournal of Organometallic Chemistry
Volume696
Issue number8
Publication statusPublished - 15 Apr 2011

Abstract

Dye-sensitized solar cells (DSSCs) have gained widespread interest for their potential as low-cost solar energy conversion devices. One of the key issues is the design of higher efficient light-absorbing dyes. In this paper, we present a theoretical characterization of ruthenium complexes containing functionalized bithiophene (btp) ligands (CYC-B1 and CYC-B11) based on density functional theory (DFT) calculations. Molecular geometries, electronic structures, and optical absorption spectra are investigated both in the gas phase and in dimethylformamide (DMF) solution. Frontier orbital analysis shows the three highest HOMOs are composed of nonbonding combinations of the Ru t 2g orbitals with the p orbital and lone pairs of the SCN ligands, while the six lowest LUMOs are the π (*) combinations of the 4,4'-dicarboxy-2,2'-bipyridine (dcbpy) and/or btp-functionalized bipyridine (bpy) ligands calculated in the gas phase. Inclusion of solvent results in great changes in energies and compositions of the molecular orbitals of these complexes. The spectra are assigned to the intraligand π → π (*) transitions of the dcbpy ligand in the ultraviolet region, whereas in the visible region the spectra show multitransition character of metal-to-ligand charge transfer (MLCT), interligand π → π (*), and intraligand π → π (*). Our results clarify the role of the functionalized btp ligands on the absorption properties of the dyes. © 2010 Elsevier B.V. All rights reserved.

Research Area(s)

  • Absorption spectrum, DFT/TD-DFT, Dye-sensitized solar cell, Electronic structure, Ruthenium sensitizer

Citation Format(s)

Theoretical characterization of ruthenium complexes containing functionalized bithiophene ligands for dye-sensitized solar cells. / Lu, Xiaoqing; Wei, Shuxian; Lawrence Wu, Chi-Man et al.

In: Journal of Organometallic Chemistry, Vol. 696, No. 8, 15.04.2011, p. 1632-1639.

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