Large carrier mobilities in octathiocirculene crystals: a theoretical study†
The electron and hole mobilities of octathiocirculene (sulflower) crystal have been calculated using quantum chemical methods, with accurate determination of reorganization energies and the rate of charge transfer, the key parameters controlling the charge carriers conductance. We find this molecular crystal to be an excellent conductor with large mobilities for both the charge carriers. Moreover, the hole mobility is found to be slightly larger than the electron mobility. Such an ambipolar organic crystal with substantial carrier mobilities shows possibilities of sophisticated device fabrication in advanced electronics.
- This article is part of the themed collection: Dedicated to Professor C. N. R. Rao