Graduate School of Life Science and Systems Engineering, Kyushu Institute of Technology, Kitakyushu, Fukuoka, Japan.
J Mol Model. 2012 May;18(5):2099-104. doi: 10.1007/s00894-011-1230-1. Epub 2011 Sep 9.
In Ti0(2) nanostructured dye-sensitized solar cells indole based organic dyes D149, D205 exhibits greater power conversion efficiency. Such organic dye molecules are easily undergone for aggregation. Aggregation in dye molecules leads to reduce electron transfer process in dye-sensitized solar cells. Therefore, anti-aggregating agents such as chenodeoxycholic acid are commonly added to organic dye solution in DSSCs. Studying aggregation of such dye molecules in the absence of semiconductors gives a detailed influence of anti-aggregating agents on dye molecules. Atomistic level of molecular dynamics (MD) simulations were performed on aggregation of indole type dye molecules D149, D205 and D205-F with anti-aggregating agent chenodeoxy cholic acid using AMBER program. The trajectories of the MD simulations were analyzed with order parameters such as radial atom pair distribution functions g(r), diffusion coefficients and root mean square deviations values. MD results suggest that addition of chenodeoxy cholic acid to dyes significantly reduces structural arrangement and increases conformational flexibility and mobility of dye molecules. The influence of semi-perfluorinated alkyl chains in indole dye molecules was analyzed. The parameters such as open-circuit voltage (V(oc)) and power conversion efficiency (η) of dye-sensitized solar cells are corroborated with flexibility and diffusion values of dye molecules.
在 TiO2 纳米结构染料敏化太阳能电池中，吲哚基有机染料 D149、D205 表现出更高的功率转换效率。这些有机染料分子容易发生聚集。染料分子的聚集会导致染料敏化太阳能电池中的电子传递过程减少。因此，在 DSSC 中，通常会向有机染料溶液中添加胆酸等抗聚集剂。在没有半导体的情况下研究这些染料分子的聚集，可以更详细地了解抗聚集剂对染料分子的影响。使用 AMBER 程序对具有抗聚集剂胆酸的吲哚型染料分子 D149、D205 和 D205-F 的聚集进行了原子水平的分子动力学（MD）模拟。使用有序参数（如径向原子对分布函数 g(r)、扩散系数和均方根偏差值）分析 MD 模拟轨迹。MD 结果表明，向染料中添加胆酸可显著降低结构排列，增加染料分子的构象灵活性和迁移率。分析了吲哚染料分子中半全氟烷基链的影响。与染料分子的灵活性和扩散值相吻合的是，染料敏化太阳能电池的开路电压 (V(oc)) 和功率转换效率 (η) 等参数。
