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为了研究四硫富瓦烯(TTF)基团对有机染料敏化剂光电性能的影响,以咔唑染料Dye 1为原型,引入TTF基团作为电子给体,设计了咔唑染料Dye 2.采用密度泛函理论(DFT)和含时密度泛函理论(TD-DFT)分别计算模拟了纯染料分子和吸附团簇(TiO2)9后的形貌、分子轨道能级以及紫外-可见吸收光谱,采用周期性密度泛函理论计算模拟染料分子在二氧化钛(101)面吸附的表面形貌.结果发现:在有机染料中引入TTF基团有助于有机染料敏化剂在二氧化钛表面的抗团聚作用和分子内的电荷转移;最为重要的是,TTF基团的强给电子能力极大地增强了有机染料敏化剂的光捕获能力.所有的计算结果表明,TTF基团是一种非常有潜力改善染料敏化剂光电性能的给电子基团.
In order to study the effect of tetrathiafulvalene (TTF) groups on the photoelectric properties of organic dye sensitizers, a carbazole dye Dye 2 was designed using carbazole dye Dye 1 as the prototype and TTF group as the electron donor. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) were used to simulate the morphology, molecular orbital energy levels and UV-Vis absorption spectra of pure dye molecules and adsorbed clusters (TiO2) Periodic density functional theory (DFT) was used to simulate the surface morphology of the dye molecules adsorbed on titanium dioxide (101) surface. The results showed that the introduction of TTF groups into organic dyes contributed to the anti-agglomeration effect of organic dye sensitizers on titanium dioxide surface and Intramolecular charge transfer; most importantly, the strong electron donating ability of TTF groups greatly enhances the light trapping ability of organic dye sensitizers All calculations show that TTF groups are a very promising potential for improving dye- Electron donating groups for the photosensitizing properties of sensitizers.