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

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

研究成果: Article

152 引用 (Scopus)

抜粋

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.

元の言語English
ページ(範囲)5544-5548
ページ数5
ジャーナルJournal of Physical Chemistry A
111
発行部数25
DOI
出版物ステータスPublished - 2007 6 28
外部発表Yes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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