Citation: Ma Xiaoyi, Yi Yuanping. Electronic polarization in dipolar organic molecular semiconductors: The case study of 1, 2, 3, 4-tetrafluoro-6, 7-dimethylnaphthalene crystal[J]. Chinese Chemical Letters, ;2020, 31(3): 797-800. doi: 10.1016/j.cclet.2019.05.024 shu

Electronic polarization in dipolar organic molecular semiconductors: The case study of 1, 2, 3, 4-tetrafluoro-6, 7-dimethylnaphthalene crystal

Ma Xiaoyi ^a,b ,
Yi Yuanping ^a,b,*,

a.
Beijing National Laboratory for Molecular Sciences, CAS Key Laboratory of Organic Solids, CAS Research/Education Center for Excellence in Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China
b.
University of Chinese Academy Sciences, Beijing 100049, China

ypyi@iccas.ac.cn

Received Date: 1 May 2019
Revised Date: 12 May 2019
Accepted Date: 14 May 2019
Available Online: 14 May 2019

Figures(4)

Electronic polarization has an important impact on the site energies of charge carriers that play a key role in determining the charge transport in organic semiconductors. Dipolar molecules have strong intermolecular interactions and widespread applications in organic optoelectronics. However, compared with nonpolar organic semiconductors, electronic polarization for dipolar systems has been rarely studied. Here, taking 1, 2, 3, 4-tetrafluoro-6, 7-dimethylnaphthalene as representative, we have calculated the electronic polarization energies of dipolar organic molecular crystals by means of a polarizable forcefield method. Surprisingly, our results point to that the polarization energies for this dipolar system are similar to those of nonpolar systems. In addition, the π-π stack contributes only about 30%~40% to the total polarization energy, thus the polarization effects along the three dimensions should be treated equally even for the one-dimensional stacking crystals.
- Electronic polarization,
- Dipolar,
- Organic semiconductors,
- Charge transport,
- Polarizable force field
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