Localization of Electronic Excitations in Conjugated Polymers Studied by DFT

    Authors

    I. H. Nayyar; E. R. Batista; S. Tretiak; A. Saxena; D. L. Smith;R. L. Martin

    Comments

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    Abbreviated Journal Title

    J. Phys. Chem. Lett.

    Keywords

    DENSITY-FUNCTIONAL THEORY; SYMMETRY-BREAKING; POLARON FORMATION; RADICAL; CATIONS; HARTREE-FOCK; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, ; Multidisciplinary; Physics, Atomic, Molecular & Chemical

    Abstract

    We present an extensive density functional theory (DFT). study on the neutral and charged electronic excitations in oligophenylene vinylenes including lowest singlet (S-1) and triplet (T-1) excitons and positive (P+) and negative (P-) polarons. We investigated the vibrational and electronic properties of molecules using five different DFT functionals from pure GGA to long-range-corrected hybrids and found an explicit correlation between the spatial extent of the state and the fraction of the orbital exchange. While solvent effects are found to be negligible for neutral (S-1 and T-1) excitons, they play an important role for charged (P+ and P-) species. S1 states are observed to be spatially less localized compared to the polaronic wave functions (P+ and P-). This is in contrast to the T-1 states, which exhibit more spatial confinement in comparison to P+ and P- states.

    Journal Title

    Journal of Physical Chemistry Letters

    Volume

    2

    Issue/Number

    6

    Publication Date

    1-1-2011

    Document Type

    Article

    Language

    English

    First Page

    566

    Last Page

    571

    WOS Identifier

    WOS:000288685000010

    ISSN

    1948-7185

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