1 research outputs found
Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)-Tuned Range-Separated Density Functional Approach
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 nonempirical, 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