Optical and Electrical Properties of Triphenylamine Derivatives for Dye-sensitized Solar Cells and Designing of Novel Molecule |
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Authors: | ,
CHEN Jun
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WANG Ming |
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Institution: | 1. Key Laboratory of Analytical Chemistry for Living Biosystem, Chinese Academy of Sciences, Beijing 100190, P. R. China;
2. State Key Laboratory of Polymer Physics and Chemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, P. R. China |
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Abstract: | With density functional theory(DFT) method, the optimization of molecular configurations and the calculation of frontier molecular orbitals were achieved for triphenylamine(TPA)-based dye-sensitized solar cell materials at the B3LYP/6-31G(d, p) level. Time-dependent density functional theory(TD-DFT) was applied to calculating the probability of the transition from the ground state to the excited state. And UV-Vis absorption spectra were derived with Franck-Condon approximation. The conjugation length, substitution groups and spatial effects show a slight influence on the dihedral angle of the TPA group. The increase of conjugation length may cause a smaller energy gap as well as a higher highest occupied molecular orbital(HOMO) and a lower lowest unoccupied molecular orbital (LUMO). The introduction of methoxyl group and TPA group could lower the energy gap while the HOMO and LUMO were elevated in energy. |
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Keywords: | Molecular design Time-dependent density functional theory Dye-sensitized solar cell Electronic structure calculation |
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