A theoretical discussion on the relationships among molecular packings, intermolecular interactions, and electron transport properties for naphthalene tetracarboxylic diimide derivatives

被引:67
作者
Geng, Yun [1 ]
Wu, Shui-Xing [1 ]
Li, Hai-Bin [1 ]
Tang, Xiao-Dan [1 ]
Wu, Yong [1 ]
Su, Zhong-Min [1 ]
Liao, Yi [2 ]
机构
[1] NE Normal Univ, Fac Chem, Inst Funct Mat Chem, Changchun 130024, Peoples R China
[2] Capital Normal Univ, Coll Chem, Beijing 100048, Peoples R China
基金
中国国家自然科学基金;
关键词
THIN-FILM TRANSISTORS; CHANNEL ORGANIC SEMICONDUCTORS; FIELD-EFFECT TRANSISTORS; CHARGE-TRANSPORT; TRANSFER INTEGRALS; SINGLE-CRYSTALS; HIGH-MOBILITY; ENERGY; CORE; PARAMETERS;
D O I
10.1039/c1jm12483h
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
引用
收藏
页码:15558 / 15566
页数:9
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