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论文类型：期刊论文

发表时间：2017-09-21

发表刊物：JOURNAL OF CHEMICAL PHYSICS

收录刊物：Scopus、SCIE、EI、PubMed

卷号：147

期号：11

页面范围：114905

ISSN号：0021-9606

摘要：The intramolecular charge transfer properties of a phenyl-end-capped aniline tetramer (ANIH) and a chloro-substituted derivative (ANICl) as organic semiconductors were theoretically studied through the first-principles calculation based on the Marcus-Hush theory. The reorganization energies, intermolecular electronic couplings, angular resolution anisotropic mobilities, and density of states of the two crystals were evaluated. The calculated results demonstrate that both ANIH and ANICl crystals show the higher electron transfer mobilities than the hole-transfer mobilities, which means that the two crystals should prefer to function as n-type organic semiconductors. Furthermore, the angle dependence mobilities of the two crystals show remarkable anisotropic character. The maximum mobility mu(max) of ANIH and ANICl crystals is 1.3893 and 0.0272 cm(2) V-1 s(-1), which appear at the orientation angles near 176 degrees/356 degrees and 119 degrees/299 degrees of a conducting channel on the a-b reference plane. It is synthetically evaluated that the ANIH crystal possesses relatively lower reorganization energy, higher electronic coupling, and electron transfer mobility, which means that the ANIH crystal may be the more ideal candidate as a high performance n-type organic semiconductor material. The systematic theoretical studies on organic crystals should be conducive to evaluating the charge-transport properties and designing higher performance organic semiconductor materials. Published by AIP Publishing.