Theoretical investigation of the excited states of coumarin dyes for dye-sensitized solar cells
Theoretical investigation of the excited states of coumarin dyes for dye-sensitized solar cells
复制标题
DOI：
10.1021/jp0720688
复制
发表时间：
2007-06-28
影响因子：
2.9
通讯作者：
Nishikitani, Yoshinori
中科院分区：
文献类型：
--
作者：
Kurashige, Yuki;Nakajima, Takahito;Nishikitani, Yoshinori
利用时间依赖性密度泛函理论（TD-DFT）、构型相互作用单（CIS）方法和近似耦合簇单双（CC2）方法，我们研究了香豆素衍生物染料（C343、NKX-2388、NKX-2311、NKX-2586和NKX-2677）的吸收光谱，这些染料已合成用于高效染料敏化太阳能电池。除最小的香豆素染料 (C343) 外，CC2 计算结果与实验结果非常吻合。 TD-DFT 低估了较大香豆素染料（NKX-2586 和 -2677）的垂直激发能。发现溶剂（甲醇）会引起垂直激发能的红移，并详细检查了它们对分子几何形状和电子结构的影响。还研究了香豆素的去质子化形式，观察到垂直激发能的蓝移。
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.