期刊
JOURNAL OF MATERIALS CHEMISTRY
卷 21, 期 39, 页码 15558-15566出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1jm12483h
关键词
-
资金
- National Natural Science Foundation of China [20903020]
- Program for Changjiang Scholars and Innovative Research Team in University [IRT0714]
- National Basic Research Program of China (973 Program) [2009CB623605]
Three naphthalene tetracarboxylic diimide derivatives 1-3 with high electron mobilities and long-term ambient stabilities were investigated employing Marcus-Levich-Jortner formalism at the density functional theory (DFT) level. The complicated relationships among molecular packings, intermolecular interactions, and transport properties for these compounds were focused on and analyzed through investigating the sensitivities of transfer integrals to intermolecular relative orientations, the optimizations of the major transport pathways and the calculations of intermolecular interaction energies by using dispersion-corrected DFT. The results show that the transfer integrals are sensitive to the subtle changes of relative orientations of molecules, especially for core-chlorinated compounds, and there is an interplay between intermolecular interaction and molecular packing. It is found that the transfer integrals associated with the molecular packing motifs of these systems determine their electron mobilities. Interestingly, further discussions on band structures, the anisotropies and temperature dependences of mobilities, and the comparisons of mobilities before and after optimization indicate that the intermolecular packing motifs in the film state may be different from those in the crystalline state for 2. Finally, we hope that our conjecture would facilitate the future design and preparation of high-performance charge-transport materials.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据