title: 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.
abstract: 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.
authors.affiliation: Solar & Photovoltaics Engineering Research Center, Physical Science and Engineering Division, King Abdullah University of Science and Technology (KAUST) , Thuwal 23955-6900, Kingdom of Saudi Arabia.|State Key Laboratory of Precision Spectroscopy, School of Physics and Materials Science, East China Normal University (ECNU) , Shanghai 200062, People's Republic of China.
authors.forename: Haitao
authors.initials: H
authors.lastname: Sun
authors.affiliation: Solar & Photovoltaics Engineering Research Center, Physical Science and Engineering Division, King Abdullah University of Science and Technology (KAUST) , Thuwal 23955-6900, Kingdom of Saudi Arabia.
authors.forename: Sean
authors.initials: S
authors.lastname: Ryno
authors.affiliation: Solar & Photovoltaics Engineering Research Center, Physical Science and Engineering Division, King Abdullah University of Science and Technology (KAUST) , Thuwal 23955-6900, Kingdom of Saudi Arabia.
authors.forename: Cheng
authors.initials: C
authors.lastname: Zhong
authors.affiliation: Solar & Photovoltaics Engineering Research Center, Physical Science and Engineering Division, King Abdullah University of Science and Technology (KAUST) , Thuwal 23955-6900, Kingdom of Saudi Arabia.
authors.forename: Mahesh Kumar
authors.initials: MK
authors.lastname: Ravva
authors.affiliation: State Key Laboratory of Precision Spectroscopy, School of Physics and Materials Science, East China Normal University (ECNU) , Shanghai 200062, People's Republic of China.
authors.forename: Zhenrong
authors.initials: Z
authors.lastname: Sun
authors.affiliation: Institut für Chemie, Universität Potsdam , Potsdam 14476, Germany.
authors.forename: Thomas
authors.initials: T
authors.lastname: Körzdörfer
authors.affiliation: Solar & Photovoltaics Engineering Research Center, Physical Science and Engineering Division, King Abdullah University of Science and Technology (KAUST) , Thuwal 23955-6900, Kingdom of Saudi Arabia.
authors.forename: Jean-Luc
authors.initials: JL
authors.lastname: Brédas