Department of Physics, Periyar University, Salem 636 011, Tamil Nadu, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2014 Jan 3;117:181-5. doi: 10.1016/j.saa.2013.07.110. Epub 2013 Aug 9.
Incorporation of tetradecyloxy and carboxamide groups in trans-stilbene molecule (dye) has been investigated first time for Dye Sensitized Solar Cells (DSSCs) applications. To understand the changes in electronic structure, geometry, dipole moment and polarizability of the mentioned dye architecture has been carried out by using density functional theory (DFT) and time dependent DFT calculations using hybrid functional B3LYP method. Further, the semiconductor TiO2 is also used as a model to evaluate the photo conversion efficiency of the chosen dye architecture. Results reveal that tetradecyloxy and carboxamide groups act as an excellent donor and acceptor groups respectively which give rise to larger difference in excited state dipole moment than the ground state. This kind of stilbene based metal free organic dyes are act as a promising sensitizer for practical DSSCs applications.
首次研究了将十四烷氧基和羧酰胺基团引入反式二苯乙烯分子（染料）中，以应用于染料敏化太阳能电池（DSSC）。为了了解所提到的染料结构的电子结构、几何形状、偶极矩和极化率的变化，使用密度泛函理论（DFT）和基于混合函数 B3LYP 方法的时间相关 DFT 计算进行了研究。此外，还使用半导体 TiO2 作为模型来评估所选染料结构的光转换效率。结果表明，十四烷氧基和羧酰胺基团分别作为良好的供体和受体基团，这导致激发态偶极矩与基态相比有更大的差异。基于二苯乙烯的无金属有机染料是用于实际 DSSC 应用的有前途的敏化剂。
