点击次数：

论文类型：期刊论文

发表时间：2015-01-08

发表刊物：JOURNAL OF PHYSICAL CHEMISTRY C

收录刊物：SCIE、EI、Scopus

卷号：119

期号：1

页面范围：33-44

ISSN号：1932-7447

摘要：Herein, we systematically studied the electronic and conducting properties of the thiophene-fused polycyclic aromatic compounds and their analogues and discussed in detail the influences of edge-core structure, heteroatom substitution, and functionalization on their field-effect transistor properties and solid-state packing motifs. It was found that the influence of edge-core structure and heteroatom substitution on the electronic properties and reorganization energies of semiconducting materials mainly originates from the variations of the frontier molecular orbital charge distributions and the steric hindrance as well as the conjugate degree of compounds. Moreover, our results also showed that the fusion of benzene rings at the longitudinal end could effectively decrease energy barrier of charge injection and reorganization energies and change the molecular arrangement from herringbone packing to p stacking, which provides a promising way to functionalize organic semiconducting molecules.