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论文类型：期刊论文

发表时间：2017-09-01

发表刊物：IUCRJ

收录刊物：SCIE、PubMed

卷号：4

期号：Pt 5

页面范围：695-699

ISSN号：2052-2525

关键字：mobility; reorganization energy; packing forces; rigidity; flexible molecules; charge-transport properties

摘要：Based on first-principles calculations, the relationship between molecular packing and charge-transport parameters has been investigated and analysed in detail. It is found that the crystal packing forces in the flexible organic molecule 4-(1,2,2-triphenylvinyl) aniline salicylaldehyde hydrazone (A) can apparently overcome the dynamic intramolecular rotations and the intramolecular steric repulsion, effectively enhancing the molecular rigidity and decreasing the internal reorganization energy. The conducting properties of A have also been simulated within the framework of hopping models, and the calculation results show that the intrinsic electron mobility in A is much higher than the corresponding intrinsic hole mobility. These theoretical investigations provide guidance for the efficient and targeted control of the molecular packing and charge-transport properties of organic small-molecule semiconductors and conjugated polymeric materials.