State Key Laboratory of Electronic Thin Films and Integrated Devices, School of Microelectronics and Solid-State Electronics, University of Electronic Science and Technology of China, Chengdu 610054, PR China.
Spectrochim Acta A Mol Biomol Spectrosc. 2012 Feb;86:387-91. doi: 10.1016/j.saa.2011.10.053. Epub 2011 Oct 29.
Three carbazole-triphenylamine-based dyes (D1, D2, D3) are designed. The geometries, electronic structures, and electronic absorption spectra of these dyes are studied by DFT and TD-DFT. The calculated geometries indicate that these dyes are all noncoplanar, which can help to inhibit the close intermolecular π-π aggregation effectively. The LUMO and HOMO energy levels of these dyes can be ensuring positive effect on the process of electron injection and dye regeneration. The trend of the calculated HOMO-LUMO gaps nicely compares with the spectral data. The calculated results of these dyes demonstrate that these dyes can be used as potential sensitizers for TiO(2) nanocrystalline solar cells.
设计了三种咔唑-三苯胺基染料（D1、D2、D3）。通过 DFT 和 TD-DFT 研究了这些染料的几何形状、电子结构和电子吸收光谱。计算出的几何形状表明，这些染料都是非共面的，这有助于有效抑制分子间的紧密π-π聚集。这些染料的 LUMO 和 HOMO 能级可以对电子注入和染料再生过程产生积极的影响。计算出的 HOMO-LUMO 能隙趋势与光谱数据很好地吻合。这些染料的计算结果表明，它们可以用作 TiO2 纳米晶太阳能电池的潜在敏化剂。
