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. 2013:2013:890215.
doi: 10.1155/2013/890215. Epub 2013 Jan 10.

Effect of electronic acceptor segments on photophysical properties of low-band-gap ambipolar polymers

Yuanzuo Li  1 , Jingang Cui, Jianing Zhao, Jinglin Liu, Peng Song, Fengcai Ma
Affiliations

Effect of electronic acceptor segments on photophysical properties of low-band-gap ambipolar polymers

Yuanzuo Li et al. ScientificWorldJournal. 2013.

Abstract

Stimulated by a recent experimental report, charge transfer and photophysical properties of donor-acceptor ambipolar polymer were studied with the quantum chemistry calculation and the developed 3D charge difference density method. The effects of electronic acceptor strength on the structure, energy levels, electron density distribution, ionization potentials, and electron affinities were also obtained to estimate the transporting ability of hole and electron. With the developed 3D charge difference density, one visualizes the charge transfer process, distinguishes the role of molecular units, and finds the relationship between the role of DPP and excitation energy for the three polymers during photo-excitation.

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Figures

Figure 1
Figure 1
Molecular structures of PBDPP, PBTDPP, and PBBTDPP.
Figure 2
Figure 2
The energy levels and the electron density distribution of molecular orbitals.
Figure 3
Figure 3
Absorption spectra of PBDPP, PBTDPP, and PBBTDPP.
Figure 4
Figure 4
Charge different density of PBDPP, PBTDPP, and PBBTDPP for absorption (where red and green stand for electron and hole, resp.).
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