Accurate calculation of transport properties for organic molecular semiconductors with spin-component scaled MP2 and modern density functional theory methods.

@article{SanchoGarca2008AccurateCO,
  title={Accurate calculation of transport properties for organic molecular semiconductors with spin-component scaled MP2 and modern density functional theory methods.},
  author={Juan Carlos Sancho-Garc{\'i}a and A J P{\'e}rez-Jim{\'e}nez},
  journal={The Journal of chemical physics},
  year={2008},
  volume={129 2},
  pages={
          024103
        }
}
At ambient temperatures, intermolecular hopping of charge carriers dominates the field effect mobility and thus the performance of organic molecular semiconductors for organic-based electronic devices. We have used a wide variety of modern and accurate computational methods to calculate the main parameters associated with charge transport, taking oligoacenes, and its derivatives as the exemplary organic materials. We tackle the problem from a combined inter- and intramolecular approach, in… CONTINUE READING