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

• DOI: 10.1021/acs.jctc.6b00225
• Publication Date: 2016-05-16T21:08:20Z
• Authors: Haitao Sun; Sean Ryno; Cheng Zhong; Mahesh Kumar Ravva; Zhenrong Sun; Thomas Körzdörfer; Jean-Luc Brédas
• Keywords: Polarizable continuum model

We propose a new methodology for the first-principles description of electronic properties relevant charge transport in organic molecular crystals. This methodology, which is based on combination nonempirical, optimally tuned range-separated hybrid functional with polarizable continuum model, applied to series eight representative semiconductor show that it provides ionization energies, electron affinities, and gaps very good agreement experimental values, as well results many-body perturbation theory within GW approximation at fraction computational costs. Hence, this approach represents an easily applicable computationally efficient tool estimate gas-to-crystal phase shifts frontier-orbital quasiparticle energies materials.