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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Chen, J., Wang, M. Optical and electrical properties of triphenylamine derivatives for dye-sensitized solar cells and designing of novel molecule. Chem. Res. Chin. Univ. 29, 584–588 (2013). https://doi.org/10.1007/s40242-013-2213-9
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DOI: https://doi.org/10.1007/s40242-013-2213-9