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http://dx.doi.org/10.5012/bkcs.2010.31.6.1649

Theoretical Studies on Dicyanoanthracenes as Organic Semiconductor Materials: Reorganization Energy  

Park, Young-Hee (Department of Chemistry Education and Research Institute of Natural Science, Gyeongsang National University)
Kim, Yun-Hi (Department of Chemistry and Research Institute of Natural Science, Gyeongsang National University)
Kwon, Soon-Ki (School of Materials Science & Engineering and ERI, Gyeongsang National University)
Koo, In-Sun (Department of Chemistry Education and Research Institute of Natural Science, Gyeongsang National University)
Yang, Ki-Yull (Department of Chemistry Education and Research Institute of Natural Science, Gyeongsang National University)
Publication Information
Bulletin of the Korean Chemical Society / v.31, no.6, 2010 , pp. 1649-1656 More about this Journal
Abstract
Internal reorganization energy due to the structural relaxation in hole or electron hopping mechanism is one of the measurements of key indices in designing an organic thin film transistor (OTFT) for flexible display devices. In this study, the reorganization energies of dicyanoanthracenes for the hole and electron transfer were estimated by adiabatic potential energy surface and normal mode analysis method in order to examine the effect on the energies for the positional variation of the cyano substituents in the anthracene as a protocol of acenes to design an organic field effect transistor. The reorganization energy for the hole transfer was reduced considerably upon cyanation of anthracene, especially at the 9,10-positions of anthracene, and the origin of the reduction was interpreted in terms of understanding the coupling of vibrational modes to the hole transfer.
Keywords
Reorganization energy; Hole or electron hopping; Organic thin film transistor; Dicyanoanthracenes; Density functional theory;
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