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    Understanding the effects of electronic polarization and delocalization on charge-transport levels in oligoacene systems

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    Type
    Article
    Authors
    Sutton, Christopher
    Tummala, Naga Rajesh cc
    Kemper, Travis
    Aziz, Saadullah G.
    Sears, John
    Coropceanu, Veaceslav cc
    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
    2017-06-13
    Online Publication Date
    2017-06-13
    Print Publication Date
    2017-06-14
    Permanent link to this record
    http://hdl.handle.net/10754/625192
    
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    Abstract
    Electronic polarization and charge delocalization are important aspects that affect the charge-transport levels in organic materials. Here, using a quantum mechanical/ embedded-charge (QM/EC) approach based on a combination of the long-range corrected omega B97X-D exchange-correlation functional (QM) and charge model 5 (CM5) point-charge model (EC), we evaluate the vertical detachment energies and polarization energies of various sizes of crystalline and amorphous anionic oligoacene clusters. Our results indicate that QM/EC calculations yield vertical detachment energies and polarization energies that compare well with the experimental values obtained from ultraviolet photoemission spectroscopy measurements. In order to understand the effect of charge delocalization on the transport levels, we considered crystalline naphthalene systems with QM regions including one or five-molecules. The results for these systems show that the delocalization and polarization effects are additive; therefore, allowing for electron delocalization by increasing the size of the QM region leads to the additional stabilization of the transport levels. Published by AIP Publishing.
    Citation
    Sutton C, Tummala NR, Kemper T, Aziz SG, Sears J, et al. (2017) Understanding the effects of electronic polarization and delocalization on charge-transport levels in oligoacene systems. The Journal of Chemical Physics 146: 224705. Available: http://dx.doi.org/10.1063/1.4984783.
    Sponsors
    We gratefully acknowledge the financial support for this work at the Georgia Institute of Technology by the Deanship of Scientific Research of King Abdulaziz University under an International Collaboration Grant (Award No. D-001-433), the National Science Foundation through its MRSEC program (Award No. DMR-0819885), and by King Abdullah University of Science and Technology (V.C.). We also acknowledge the support of the Office of Naval Research (GlobalAward No. N62909-15-1-2003) and KAUST competitive research funding for the work at the King Abdullah University of Science and Technology. We thank Dr. Sean M. Ryno for many useful discussions.
    Publisher
    AIP Publishing
    Journal
    The Journal of Chemical Physics
    DOI
    10.1063/1.4984783
    Additional Links
    http://aip.scitation.org/doi/10.1063/1.4984783
    ae974a485f413a2113503eed53cd6c53
    10.1063/1.4984783
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; KAUST Solar Center (KSC)

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