期刊
JOURNAL OF THE CHINESE CHEMICAL SOCIETY
卷 65, 期 8, 页码 918-924出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/jccs.201700448
关键词
Anthratetrathiophene (ATT); Reorganization energies; Electron; Hole transport properties
资金
- Science and Engineering Research Board [NO.SB/FT/CS-101/2014]
The impact of changing the central benzene ring on the electronic excitations and reorganization energies () of the anthratetrathiophene (ATT) molecules is studied by density functional theory (DFT) and time-dependent DFT (TD-DFT) quantum chemical calculations. The effect of changing the position of the sulfur atom at the periphery of anthracene on the optical and charge transfer properties is also studied. The calculated results suggest that the HOMO, LUMO, HOMO-LUMO energy gap, ionization potential (IP), electron affinity (EA), hole extraction potential (HEP), electron extraction potential (EEP), and reorganization energies () are affected by replacing the central ring with different heterocyclic rings and the position of the sulfur atom. In addition, all molecules show good hole- and electron-transport properties. This work may be helpful for future design and preparation of high-performance charge-transport materials.
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