Supa. Hannongbua

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Publications (1)0 Total impact

  • Article: Theoretical investigation on the electronic and optical properties of Poly (fluorenevinylene) derivatives as light-emitting materials.
    Thanisorn Yakhanthip, Nawee Kungwan, Jitrayut Jitonnom, Piched Anuragudom, Siriporn Jungsuttiwong, Supa. Hannongbua
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    ABSTRACT: D. 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 CI singles (CISs) while fluorescence energies were calcd. 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, resp., indicating that PFV-alt-PDIH-PPV should have a better performance for long-time
    International Journal of Photoenergy.
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