Title

Localization of Electronic Excitations in Conjugated Polymers Studied by DFT

Authors

Authors

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

Comments

Authors: contact us about adding a copy of your work at STARS@ucf.edu

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

Share

COinS