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    Impact of exact exchange in the description of the electronic structure of organic charge-transfer molecular crystals

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    PhysRevB.90.165205.pdf
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    Type
    Article
    Authors
    Fonari, Alexandr
    Sutton, Christopher
    Bredas, Jean-Luc cc
    Coropceanu, Veaceslav 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
    2014-10-21
    Permanent link to this record
    http://hdl.handle.net/10754/555960
    
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    Abstract
    We evaluate the impact that the amount of nonlocal Hartree-Fock (%HF) exchange included in a hybrid density functional has on the microscopic parameters (transfer integrals, band gaps, bandwidths, and effective masses) describing charge transport in high-mobility organic crystals. We consider both crystals based on a single molecule, such as pentacene, and crystals based on mixed-stack charge-transfer systems, such as dibenzo-TTF–TCNQ. In the pentacene crystal, the band gap decreases and the effective masses increase linearly with an increase in the amount of %HF exchange. In contrast, in the charge-transfer crystals, while the band gap increases linearly, the effective masses vary only slightly with an increase in %HF exchange. We show that the superexchange nature of the electronic couplings in charge-transfer systems is responsible for this peculiar evolution of the effective masses. We compare the density functional theory results with results obtained within the G0W0 approximation as a way of benchmarking the optimal amount of %HF exchange needed in a given functional.
    Citation
    Impact of exact exchange in the description of the electronic structure of organic charge-transfer molecular crystals 2014, 90 (16) Physical Review B
    Publisher
    American Physical Society (APS)
    Journal
    Physical Review B
    DOI
    10.1103/PhysRevB.90.165205
    Additional Links
    http://link.aps.org/doi/10.1103/PhysRevB.90.165205
    ae974a485f413a2113503eed53cd6c53
    10.1103/PhysRevB.90.165205
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; KAUST Solar Center (KSC)

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