8 September 2006 Optical properties of conjugated poly-phenylene-vinylene polymers
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Proceedings Volume 6328, Nanomodeling II; 63280W (2006) https://doi.org/10.1117/12.681958
Event: SPIE Optics + Photonics, 2006, San Diego, California, United States
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.
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V. I. Gavrilenko, V. I. Gavrilenko, C. E. Bonner, C. E. Bonner, } "Optical properties of conjugated poly-phenylene-vinylene polymers", Proc. SPIE 6328, Nanomodeling II, 63280W (8 September 2006); doi: 10.1117/12.681958; https://doi.org/10.1117/12.681958
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