Theoretical investigation of the excited states of coumarin dyes for dye-sensitized solar cells

Yuki Kurashige, Takahito Nakajima, Saki Kurashige, Kimihiko Hirao, Yoshinori Nishikitani

Research output: Contribution to journalArticle

150 Citations (Scopus)

Abstract

Using time-dependent density functional theory (TD-DFT), configuration interaction single (CIS) method, and approximate coupled cluster singles and doubles (CC2) method, we investigated the absorption spectra of coumarin derivative dyes (C343, NKX-2388, NKX-2311, NKX-2586, and NKX-2677), which have been synthesized for efficient dye-sensitized solar cells. The CC2 calculations are found in good agreement with the experimental results except for the smallest coumarin dye (C343). TD-DFT underestimates the vertical excitation energy of the larger coumarin dyes (NKX-2586 and -2677). Solvents (methanol) are found to induce a red shift of the vertical excitation energies, and their effects on the molecular geometry and the electronic structure are examined in detail. The deprotonated form of coumarin is also investigated, where a blue shift of the vertical excitation energies is observed.

Original languageEnglish
Pages (from-to)5544-5548
Number of pages5
JournalJournal of Physical Chemistry A
Volume111
Issue number25
DOIs
Publication statusPublished - 2007 Jun 28
Externally publishedYes

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Excitation energy
Excited states
Coloring Agents
solar cells
dyes
Density functional theory
excitation
Coumarins
density functional theory
Electronic structure
Methanol
Absorption spectra
blue shift
red shift
configuration interaction
energy
Geometry
methyl alcohol
electronic structure
absorption spectra

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Theoretical investigation of the excited states of coumarin dyes for dye-sensitized solar cells. / Kurashige, Yuki; Nakajima, Takahito; Kurashige, Saki; Hirao, Kimihiko; Nishikitani, Yoshinori.

In: Journal of Physical Chemistry A, Vol. 111, No. 25, 28.06.2007, p. 5544-5548.

Research output: Contribution to journalArticle

Kurashige, Yuki ; Nakajima, Takahito ; Kurashige, Saki ; Hirao, Kimihiko ; Nishikitani, Yoshinori. / Theoretical investigation of the excited states of coumarin dyes for dye-sensitized solar cells. In: Journal of Physical Chemistry A. 2007 ; Vol. 111, No. 25. pp. 5544-5548.
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