Theoretical Studies on Dicyanoanthracenes as Organic Semiconductor Materials: Reorganization Energy

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.