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Theoretical Study of Electronic Structures and Charge Transport Properties of 9,10‐Bis(( E )‐2‐(pyrid‐ n ‐yl) vinyl) ( n =2,3,4) Anthracene
Author(s) -
Guo Qing,
Wang Lijuan,
Jiang Yuanfei,
Guo Jing,
Xu Bin,
Tian Wenjing
Publication year - 2015
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.201500234
Subject(s) - chemistry , anthracene , charge (physics) , intermolecular force , molecule , electron mobility , electron , molecular orbital , pyridine , charge carrier , chemical physics , computational chemistry , crystallography , photochemistry , organic chemistry , condensed matter physics , physics , quantum mechanics
Abstract Charge carrier mobility is one of the most significant properties for organic semiconductors. In this work, the electronic structures and charge transport properties of 9,10‐bis(( E )‐2‐(pyrid‐ n ‐yl)vinyl) ( n =2, 3, 4) anthracene (BP2VA, BP3VA and BP4VA) were investigated via the analysis of the molecular geometry, the reorganization energy, the frontier orbital and density of state, as well as the electronic coupling and the charge mobility. The results indicated that the linkage between 9,10‐divinyl anthracene unit and pyridine ( ortho‐ , meta‐ and para‐ ) influenced not only the intra‐molecular conformation ( i.e. , the reorganization energies), but also the intermolecular interaction ( i.e. , transfer integrals), and finally the charge mobility of the molecules. It is also found that: (1) The calculated charge mobilties of holes are dozens of times higher than those of electrons for the three molecules. (2) The charge mobilities of hole and electron of the three molecules display the trend: μ BP4VA > μ BP2VA > μ BP3VA , and the hole mobility of BP4VA is as high as ~1 cm 2 /(V·s).