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论文类型：期刊论文

发表时间：2015-10-01

发表刊物：COMPUTATIONAL AND THEORETICAL CHEMISTRY

收录刊物：SCIE、Scopus

卷号：1069

页面范围：48-55

ISSN号：2210-271X

关键字：Mobility; Halogenated substituent; Organic semiconductors; Intermolecular interaction; Molecular packing

摘要：The electronic and charge transport properties of the derivatives based on tetracene with aryl and halogenated aryl substituents have been investigated theoretically. This kind of functionalization is demonstrated to have a significant effect to stabilize the molecular orbital, densify the molecular packing, enhance the electronic coupling, and further lead to a high mobility, though it would also cause some increases in the reorganization energy. The packing modes of FPPT and PPT crystals are analyzed in details and effective coupling projected areas are put forward to understand the intermolecular interactions. Interestingly, FPPT is found to have a well-ordered packing as well as the improved hole mobility of 4.67 cm(2) V-1 s(-1). In addition, the contributions of different frequencies of vibration to the total reorganization energies are also discussed with the normal mode analysis. This study clarifies the halogenated substituent effect on transport properties and provides the guide for molecular design of novel functional materials. (C) 2015 Elsevier B.V. All rights reserved.