We propose a new methodology for the first-principles description of the electronic properties relevant for charge transport in organic molecular crystals. This methodology, which is based on the combination of a non-empirical, optimally tuned range-separated hybrid functional with the polarizable continuum model, is applied to a series of eight representative molecular semiconductor crystals. We show that it provides ionization energies, electron affinities, and transport gaps in very good agreement with experimental values as well as with the results of many-body perturbation theory within the GW approximation at a fraction of the computational costs. Hence, this approach represents an easily applicable and computationally efficient tool to estimate the gas-to-crystal-phase shifts of the frontier-orbital quasiparticle energies in organic electronic materials.
|Original language||English (US)|
|Number of pages||11|
|Journal||Journal of Chemical Theory and Computation|
|State||Published - May 26 2016|
Bibliographical noteKAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The authors thank Prof. S. Kümmel for helpful discussions about the combination of the optimal tuning procedure with polarizable continuum solvation models. This work has been supported by King Abdullah University of Science and Technology (KAUST). We acknowledge the KAUST IT Research Computing Team for providing computational and storage resources.