Theoretical Investigation on the Electronic and Optical Properties of Poly(fluorenevinylene) Derivatives as Light-Emitting Materials
Joint Authors
Hannongbua, Supa
Kungwan, Nawee
Jitonnom, Jitrayut
Yakhanthip, Thanisorn
Anuragudom, Piched
Jungsuttiwong, Siriporn
Source
International Journal of Photoenergy
Issue
Vol. 2011, Issue 2011 (31 Dec. 2011), pp.1-9, 9 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2011-08-25
Country of Publication
Egypt
No. of Pages
9
Main Subjects
Abstract EN
Density functional theory (DFT) and time-dependent DFT (TDDFT) were employed to study ground-state properties, HOMO-LUMO 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.
American Psychological Association (APA)
Yakhanthip, Thanisorn& Kungwan, Nawee& Jitonnom, Jitrayut& Anuragudom, Piched& Jungsuttiwong, Siriporn& Hannongbua, Supa. 2011. Theoretical Investigation on the Electronic and Optical Properties of Poly(fluorenevinylene) Derivatives as Light-Emitting Materials. International Journal of Photoenergy،Vol. 2011, no. 2011, pp.1-9.
https://search.emarefa.net/detail/BIM-481544
Modern Language Association (MLA)
Yakhanthip, Thanisorn…[et al.]. Theoretical Investigation on the Electronic and Optical Properties of Poly(fluorenevinylene) Derivatives as Light-Emitting Materials. International Journal of Photoenergy No. 2011 (2011), pp.1-9.
https://search.emarefa.net/detail/BIM-481544
American Medical Association (AMA)
Yakhanthip, Thanisorn& Kungwan, Nawee& Jitonnom, Jitrayut& Anuragudom, Piched& Jungsuttiwong, Siriporn& Hannongbua, Supa. Theoretical Investigation on the Electronic and Optical Properties of Poly(fluorenevinylene) Derivatives as Light-Emitting Materials. International Journal of Photoenergy. 2011. Vol. 2011, no. 2011, pp.1-9.
https://search.emarefa.net/detail/BIM-481544
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-481544