Department of Materials and Energy Science and Engineering, The Nelson Mandela African Institution of Science and Technology, P.O.Box 447, Arusha, Tanzania.
Chemistry Department, College of Natural and Applied Sciences, University of Dar es Salaam, P.O. Box 35061, Dar es Salaam, Tanzania.
J Mol Model. 2020 Sep 26;26(10):288. doi: 10.1007/s00894-020-04542-x.
Optoelectronic properties of triphenylamine dyes arising from the embedded five-membered π-linkers CHX (X = O, NH, S, Se, Te) and varying anchoring groups, cyanoacrylic acid and hydantoin, in D-π-π-A model are examined. The reported properties for both, isolated dyes and dye@TiO complexes, are realized through density functional theory (DFT) and time-dependent DFT. The study reveals that chalcogen doping (X = S, Se, Te) enhances absorption and fluorescent emission spectra in the visible and NIR regions. The adsorption of the dyes on the TiO cluster has been simulated. Alteration of the UV-Vis spectra and electron density redistribution for the complexes from individual dyes are examined and analyzed. The binding energies relate to the nature of the heteroatoms X; the complexes dye@TiO with heavier heteroatoms Se and Te demonstrate stronger binding. Graphical abstract.
本文研究了嵌入五元环π-链接器 CHX（X=O、NH、S、Se、Te）和不同锚定基团氰基丙烯酸和海因的三苯胺染料的光电性能，这些染料在 D-π-π-A 模型中。通过密度泛函理论（DFT）和含时密度泛函理论（TD-DFT）实现了对孤立染料和染料@TiO2 配合物的报道性能的研究。研究表明，硫、硒、碲等杂原子掺杂（X=S、Se、Te）可以增强可见光和近红外区域的吸收和荧光发射光谱。模拟了染料在 TiO2 团簇上的吸附。研究并分析了配合物中单个染料的紫外可见光谱和电子密度重新分布的变化。结合能与杂原子 X 的性质有关；具有较重杂原子 Se 和 Te 的染料@TiO2 配合物具有更强的结合能。
