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Effects of Cyclometalation on the Panchromatic Ruthenium Sensitizer for DSSC Applications
Author(s) -
Chitumalla Ramesh Kumar,
Jang Joonkyung
Publication year - 2017
Publication title -
bulletin of the korean chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.237
H-Index - 59
ISSN - 1229-5949
DOI - 10.1002/bkcs.11249
Subject(s) - ruthenium , dye sensitized solar cell , density functional theory , photochemistry , homo/lumo , panchromatic film , atomic orbital , time dependent density functional theory , electrochemistry , band gap , absorption (acoustics) , chemistry , materials science , optoelectronics , electron , molecule , computational chemistry , organic chemistry , physics , optics , electrode , quantum mechanics , image resolution , electrolyte , composite material , catalysis
Ruthenium sensitizers are promising materials for dye sensitized solar cells ( DSSCs ) and the concept of cyclometalation has been proposed to advance their performance. Density functional theory ( DFT ) simulations were performed to elucidate the electronic structure, electrochemical, and optical behavior of a cyclometalated ruthenium dye. The cyclometalated sensitizer has superior electrochemical properties ( HOMO , LUMO , and bandgap) compared to its non‐cyclometalated sensitizer. Upon cyclometalation, a remarkable improvement in the absorption across the UV –Visible and near‐infrared regime has been observed. Furthermore, from the electron density contours of frontier molecular orbitals of dye attached TiO 2 , the charge transfer and sensitizing properties of the cyclometalated complex are superior to the corresponding non‐cyclometalated ruthenium sensitizer. The density of states revealed the strong electronic coupling, which facilitates an effective electron injection into the semiconductor.