期刊
JOURNAL OF MATERIALS CHEMISTRY
卷 21, 期 1, 页码 134-143出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c0jm02119a
关键词
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资金
- National Natural Science Foundation of China [20903020, 20703008]
- Chang Jiang Scholars Program
- Program for Changjiang Scholars and Innovative Research Team in University [IRT0714]
- National Basic Research Program of China (973 Program) [2009CB623605]
- Science and Technology Development Project Foundation of Jilin Province [20090146]
- Training Fund of NENU's Scientific Innovation Project [NENU-STC08005, -STC08012]
- SRF for ROCS, SEM
Seven perylene bisimide derivatives with different molecular packings and intermolecular interactions were investigated in detail within Marcus-Levich-Jortner formalism at the level of density functional theory (DFT). In theory, we further proved the report that different halogen substitutions in the core position of perylene bisimide lead to different molecular packings in their single crystals and thus obviously different electron transport properties. Here, insight into the geometries, the character of the frontier molecular orbitals, the decompositions of reorganization energies and transfer integrals in different directions was provided to shed light on the relationship between structures and properties. The molecular dynamics (MD) simulations and band structures calculations were also employed to give a multiscale understanding of their transport properties. The results show that there are small discrepancies of the intramolecular electron reorganization energies among these compounds and the transfer integrals determine their electron transport properties. Compounds 1a, 3a and 3b, with typical brick packing, pi-stacked face-to-face packing and herringbone packing, respectively, have larger electron mobilities among these systems and possess different transport dimensionalities. Moreover, we also find there is close relationship between the intermolecular interaction energy and the transfer integral.
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