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Proceedings Paper

Optical properties of conjugated poly-phenylene-vinylene polymers
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Paper Abstract

Electron energy structure and optical response functions of semiconducting conjugated polymers, Poly-Phenylene- Vinylenes (PPV) are studied by first principle modeling based on the density functional theory (DFT). Equilibrium atomic geometries are obtained through total energy minimization. Electron energy structure and optical properties are calculated using generalized gradient approximation method with ab initio pseudopotentials. Predicted data are compared with measured optical absorption spectra of PPV. Dominant contribution of the optical excitations related to the delocalized π-electrons within the PPV chains is demonstrated by comparative analysis of experimental and theoretical data. Optical absorption spectra of acceptor type PPV chains show substantial blue shift with respect to the donor type of the PPV polymer. Comparison between calculated and measured optical spectra demonstrates that the shift could be attributed to the structural deformations of the benzene rings of the host PPV unit due to the interaction with the atoms of the derivative groups.

Paper Details

Date Published: 8 September 2006
PDF: 9 pages
Proc. SPIE 6328, Nanomodeling II, 63280W (8 September 2006); doi: 10.1117/12.681958
Show Author Affiliations
V. I. Gavrilenko, Norfolk State Univ. (United States)
C. E. Bonner, Norfolk State Univ. (United States)


Published in SPIE Proceedings Vol. 6328:
Nanomodeling II
Akhlesh Lakhtakia; Sergey A. Maksimenko, Editor(s)

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