• Login
    View Item 
    •   Home
    • Research
    • Articles
    • View Item
    •   Home
    • Research
    • Articles
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Browse

    All of KAUSTCommunitiesIssue DateSubmit DateThis CollectionIssue DateSubmit Date

    My Account

    Login

    Quick Links

    Open Access PolicyORCID LibguidePlumX LibguideSubmit an Item

    Statistics

    Display statistics

    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

    • CSV
    • RefMan
    • EndNote
    • BibTex
    • RefWorks
    Thumbnail
    Name:
    acs2Ejctc2E6b00225.pdf
    Size:
    971.5Kb
    Format:
    PDF
    Description:
    Accepted Manuscript
    Download
    Type
    Article
    Authors
    Sun, Haitao cc
    Ryno, Sean
    Zhong, Cheng
    Ravva, Mahesh Kumar cc
    Sun, Zhenrong
    Körzdörfer, Thomas
    Bredas, Jean-Luc cc
    KAUST Department
    KAUST Solar Center (KSC)
    Laboratory for Computational and Theoretical Chemistry of Advanced Materials
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2016-05-26
    Online Publication Date
    2016-05-26
    Print Publication Date
    2016-06-14
    Permanent link to this record
    http://hdl.handle.net/10754/610565
    
    Metadata
    Show full item record
    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 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.
    Citation
    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 2016 Journal of Chemical Theory and Computation
    Sponsors
    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.
    Publisher
    American Chemical Society (ACS)
    Journal
    Journal of Chemical Theory and Computation
    DOI
    10.1021/acs.jctc.6b00225
    PubMed ID
    27183355
    Additional Links
    http://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00225
    ae974a485f413a2113503eed53cd6c53
    10.1021/acs.jctc.6b00225
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; KAUST Solar Center (KSC)

    entitlement

    Related articles

    • Prediction of excited-state properties of oligoacene crystals using polarizable continuum model-tuned range-separated hybrid functional approach.
    • Authors: Hu Z, Zhou B, Sun Z, Sun H
    • Issue date: 2017 Apr 5
    • Quasiparticle spectra from a nonempirical optimally tuned range-separated hybrid density functional.
    • Authors: Refaely-Abramson S, Sharifzadeh S, Govind N, Autschbach J, Neaton JB, Baer R, Kronik L
    • Issue date: 2012 Nov 30
    • Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional.
    • Authors: Egger DA, Weissman S, Refaely-Abramson S, Sharifzadeh S, Dauth M, Baer R, Kümmel S, Neaton JB, Zojer E, Kronik L
    • Issue date: 2014 May 13
    • Comparison of polarizable continuum model and quantum mechanics/molecular mechanics solute electronic polarization: study of the optical and magnetic properties of diazines in water.
    • Authors: Manzoni V, Lyra ML, Coutinho K, Canuto S
    • Issue date: 2011 Oct 14
    • Stochastic Optimally Tuned Range-Separated Hybrid Density Functional Theory.
    • Authors: Neuhauser D, Rabani E, Cytter Y, Baer R
    • Issue date: 2016 May 19
    DSpace software copyright © 2002-2021  DuraSpace
    Quick Guide | Contact Us | Send Feedback
    Open Repository is a service hosted by 
    Atmire NV
     

    Export search results

    The export option will allow you to export the current search results of the entered query to a file. Different formats are available for download. To export the items, click on the button corresponding with the preferred download format.

    By default, clicking on the export buttons will result in a download of the allowed maximum amount of items. For anonymous users the allowed maximum amount is 50 search results.

    To select a subset of the search results, click "Selective Export" button and make a selection of the items you want to export. The amount of items that can be exported at once is similarly restricted as the full export.

    After making a selection, click one of the export format buttons. The amount of items that will be exported is indicated in the bubble next to export format.