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

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

*この研究の対応する著者

研究成果: Article査読

159 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)5544-5548
ページ数5
ジャーナルJournal of Physical Chemistry A
111
25
DOI
出版ステータスPublished - 2007 6月 28
外部発表はい

ASJC Scopus subject areas

  • 物理化学および理論化学

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