title: Prediction of excited-state properties of oligoacene crystals using polarizable continuum model-tuned range-separated hybrid functional approach.
abstract: A methodology combining the polarizable continuum model and optimally-tuned range-separated (RS) hybrid functional was proposed for the quantitative characterization of the excited-state properties in oligoacene (from anthracene to hexacene) crystals. We show that it provides lowest vertical singlet and triplet excitation energies, singlet-triplet gap, and exciton binding energies in very good agreement with the available experimental data. We further find that it significantly outperforms its non-tuned RS counterpart and the widely used B3LYP functional, and even many-body perturbation theory within the GW approximation (based on a PBE starting point). Hence, this approach provides an easily applicable and computationally efficient tool to study the excited-state properties of organic solids of complexity. © 2017 Wiley Periodicals, Inc.
authors.affiliation: State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai, 200062, People's Republic of China.
authors.forename: Zhubin
authors.initials: Z
authors.lastname: Hu
authors.affiliation: State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai, 200062, People's Republic of China.
authors.forename: Bin
authors.initials: B
authors.lastname: Zhou
authors.affiliation: State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai, 200062, People's Republic of China.|Collaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan, Shanxi, 030006, People's Republic of China.
authors.forename: Zhenrong
authors.initials: Z
authors.lastname: Sun
authors.affiliation: State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai, 200062, People's Republic of China.|Collaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan, Shanxi, 030006, People's Republic of China.
authors.forename: Haitao
authors.identifier: 0000-0003-1471-8876
authors.initials: H
authors.lastname: Sun
keywords: exciton binding energy; oligoacene; singlet fission; singlet-triplet gap; time dependent density functional theory