期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 135, 期 -, 页码 1066-1073出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2014.07.094
关键词
DFT and TD-DFT; Geometric structure; HOMO and LUMO orbitals; DSSC; Dye sensitizer; Absorption spectrum
类别
The geometries, electronic structures, polarizabilities and hyperpolarizabilities of 2-hydroxynaphthalene-1,4-dione (hennal), 3-(5-((1E)-2-(1,4-dihydro-1,4-dioxonaphthalen-3-yloxy) vinyl) thiophen-2-yl)-2-iso-cyanoacrylic acid (henna2) and anthocyanin dye sensitizers were studied based on density functional theory (DFT) using the hybrid functional B3LYP. The Ultraviolet-Visible (UV-Vis) spectrum was investigated by using a hybrid method which combines the properties and dynamics of many-body in the presence of time-dependent (TD) potentials, i.e. TDSCF-DFT (B3LYP). Features of the electronic absorption spectrum in the visible and near-UV regions were plotted and assigned based on TD-DFT calculations. Due to the absorption, bands of the metal-organic compound are n -> pi* present. The calculated results suggest that the three lowest energy excited states of the investigated dye sensitizers are due to photoinduced electron transfer processes. The interfacial electron transfer between semiconductor TiO2 electrode and dye sensitizer is owing to an electron injection process from excited dye to the semiconductor's conduction band. The role of linking the henna1 dye with a carboxylic acid via a thiophene bridge was analyzed. The results are that using a stronger it-conjugate bridge as well as a strong donator and acceptor group enhances the efficiency. (C) 2014 Elsevier B.V. All rights reserved.
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