期刊
ACS APPLIED MATERIALS & INTERFACES
卷 8, 期 22, 页码 14053-14062出版社
AMER CHEMICAL SOC
DOI: 10.1021/acsami.6b02579
关键词
intermolecular interactions; organic semiconductors; polarization energy; bulk; surface; molecular packing
资金
- King Abdullah University of Science and Technology (KAUST)
- KAUST Competitive Research Grant program
- Office of Naval Research Global [N62909-15-1-2003]
- University of Kentucky
The polarizable environment surrounding charge carriers in organic semiconductors impacts the efficiency of the charge, transport process. Here, we consider two representative organic semiconductors, tetracene and rubrene, and evaluate their polarization energies in the bulk and at the organic-vacuum interface using a polarizable force field that. -accounts for induced-dipole and quadrupole interactions. Though both oligoacenes pack in a herringbone motif; the tetraphenyl substituents on the tetracene backbone of rubrene alter greatly the nature of the packing. The resulting change in relative orientations of neighboring Molecules is found to reduce the bulk polarization energy of holes in rubrene by some 0.3 eV when compared to tetracene. The consideration of model organic-vacuum interfaces highlights,the significant variation in the electrostatic environment for a charge carrier at a surface although the net change in polarization energy is small; interestingly) the environment of a Charge:even just one layer removed from the surface can be viewed already as representative of the bulk. Overall). it is found that in these herringbone-type layered crystals the polarization energy has a much stronger dependence on the intralayer packing density than interlayer packing density.
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