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- Title
Theoretical Investigation on the Electronic and Optical Properties of Poly(fluorenevinylene) Derivatives as Light-Emitting Materials.
- Authors
Yakhanthip, Thanisorn; Kungwan, Nawee; Jitonnom, Jitrayut; Anuragudom, Piched; Jungsuttiwong, Siriporn; Hannongbua, Supa
- Abstract
Density functional theory (DFT) and time-dependent DFT (TDDFT) were employed to study ground-state properties, HOMOLUMO gaps (ΔH-L), excitation energies (Eg), 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 (ΔH-L) and excitation energies (Eg) 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 π → π* 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.
- Subjects
LIGHT emitting diodes; POLYFLUORENES; DENSITY functionals; GROUND state (Quantum mechanics); ELECTRONIC excitation; ELECTRON affinity; ELECTRIC properties of polymers; OPTICAL properties of polymers
- Publication
International Journal of Photoenergy, 2011, p1
- ISSN
1110-662X
- Publication type
Article
- DOI
10.1155/2011/570103