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International Journal of Photoenergy
Volume 2011, Article ID 570103, 9 pages
http://dx.doi.org/10.1155/2011/570103
Research Article

Theoretical Investigation on the Electronic and Optical Properties of Poly(fluorenevinylene) Derivatives as Light-Emitting Materials

1Department of Chemistry and Center for Innovation in Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai 50200, Thailand
2Department of Chemistry, School of Science, University of Phayao, Phayao 56000, Thailand
3Department of Chemistry, Faculty of Liberal Arts & Science, Kasetsart University Kamphaeng Saen Campus, Khamphaeng Saen, Nakhon Pathom 73140, Thailand
4Center for Organic Electronics and Polymers, Department of Chemistry, Faculty of Science, Ubon Ratchathani University, Ubon Ratchathani 34190, Thailand
5Department of Chemistry, Faculty of Science, Kasetsart University, Jatuchak, Bangkok 10900, Thailand

Received 5 April 2011; Accepted 10 June 2011

Academic Editor: F. Yakuphanoglu

Copyright © 2011 Thanisorn Yakhanthip et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

Density functional theory (DFT) and time-dependent DFT (TDDFT) were employed to study ground-state properties, HOMO-LUMO gaps , excitation energies , ionization potentials (IPs), and electron affinities (EA) for PFV-alt-PDONV and PFV-alt-PDIH-PPV having different alternating groups. Excited-state properties were investigated using configuration interaction singles (CISs) while fluorescence energies were calculated using TDDFT. The results show that PFV-alt-PDONV exhibits blue-shifted energies for both HOMO-LUMO gaps and excitation energies compared with PFV-alt-PDIH-PPV. The predicted IP and EA clearly indicate that PFV-alt-PDIH-PPV has both easier hole creation and electron injection than that of PFV-alt-PDONV. The maximal absorption wavelengths of all polymers are strongly assigned to transition. The predicted radiative lifetimes of PFV-alt-PDONV and PFV-alt-PDIH-PPV for B3LYP/6-31G(d) are 0.36 and 0.61 ns, respectively, indicating that PFV-alt-PDIH-PPV should have a better performance for long-time emission than that of PFV-alt-PDONV.