Cyclometalated Fe(II) complexes as sensitizers in dye-sensitized solar cells

Sriparna Mukherjee, David N. Bowman, Elena Jakubikova

Research output: Contribution to journalArticlepeer-review

78 Scopus citations


Dye-sensitized solar cells (DSSCs) often utilize transition metal-based chromophores for light absorption and semiconductor sensitization. Ru(II)-based dyes are among the most commonly used sensitizers in DSSCs. As ruthenium is both expensive and rare, complexes based on cheaper and more abundant iron could serve as a good alternative. In this study, we investigate Fe(II)-bis(terpyridine) and its cyclometalated analogues, in which pyridine ligands are systematically replaced by aryl groups, as potential photosensitizers in DSSCs. We employ density functional theory at the B3LYP/6-31G,SDD level to obtain the ground state electronic structure of these complexes. Quantum dynamics simulations are utilized to study interfacial electron transfer between the Fe(II) photosensitizers and a titanium dioxide semiconductor. We find that cyclometalation stabilizes the singlet ground state of these complexes by 8-19 kcal/mol but reduces the electron density on the carboxylic acid attached to the aryl ring. The results suggest that cyclometalation provides a feasible route to increasing the efficiency of Fe(II) photosensitizers but that care should be taken in choosing the substitution position for the semiconductor anchoring group.

Original languageEnglish (US)
Pages (from-to)560-569
Number of pages10
JournalInorganic chemistry
Issue number2
StatePublished - Jan 20 2015
Externally publishedYes

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© 2014 American Chemical Society.


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