Quantum chemical investigation of structural and electronic properties of trans- and cis-structures of some azo dyes for dye-sensitized solar cells
| Autor: | Seyed Majid Hashemianzadeh, Samaneh Bagheri Novir |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
chemistry.chemical_classification
Absorption spectroscopy Carboxylic acid 02 engineering and technology Time-dependent density functional theory 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics Photochemistry 01 natural sciences Biochemistry 0104 chemical sciences chemistry.chemical_compound Dye-sensitized solar cell Azobenzene chemistry Group (periodic table) Physical and Theoretical Chemistry 0210 nano-technology HOMO/LUMO Cis–trans isomerism |
| Zdroj: | Computational and Theoretical Chemistry. 1102:87-97 |
| ISSN: | 2210-271X |
| DOI: | 10.1016/j.comptc.2017.01.009 |
| Popis: | Trans and cis isomers of a series of azobenzene dyes: dyes 1–3 with the carboxylic acid anchoring group in the ortho-position; dyes 4–6 with an anchoring group in the para-position and dye 7 with a carboxylic acid in the meta-position, are studied with DFT and TDDFT approaches. The donating group of dyes 1, 4 and 7 is dimethylamino. The donating group of dyes 2 and 5 is diethylamino and the donating group of dyes 3 and 6 is dipropylamino. Computational studies let us investigate geometrical structures, UV–Vis absorption spectra, electronic properties, light harvesting efficiency (LHE), chemical hardness ( η ), the weight of LUMO orbital of the dyes on the carboxylic acid group (Q LUMO ), exciton binding energy (EBE) and charge transfer of two configurations of these dyes. According to the results, we could justify that how the different donating groups and trans and cis structures of the seven dyes with three positions of anchoring group (ortho-, meta-, and para-) influence the parameters affecting the J sc and the V oc of DSSCs. |
| Databáze: | OpenAIRE |
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