• Bulletin of the Korean Chemical Society
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• 제24권11호
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• pp.1649-1654
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• 2003

We have investigated substituent effect on the stabilization energies, and nucleus-independent chemical shifts of pentafulvalenes and on the electronic structures of the corresponding polypentafulvalenes to design environmentally stable semiconductive or conductive polymers. Geometrical optimizations of the molecules were carried out at the density functional level of theory with B3LYP hybrid functional and 6-311+G(d) basis set. Stabilization energies were estimated using isodesmic and homodesmotic reactions. As a criterion of aromaticity nucleus-independent chemical shifts of the molecules were computed using GIAO approach. For the polymers the geometrical parameters were optimized through AM1 band calculations and the electronic structures were obtained through modified extended Huckel band calculations. It is found that strong electronwithdrawing substituents increase isodesmic and homodesmotic stabilization energies of pentafulvalene, though it does not increase the aromaticity. Nitro-substituted pentafulvalene is estimated to have stabilization energy as much as azulene. However, substitution either with electron-donating groups or with electronwithdrawing groups does not significantly affect the electronic structures of polypentafulvalene and poly (vinylenedioxypentafulvalene).

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 1999년도 춘계학술대회 논문집
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• pp.263-266
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• 1999

Electrolunlinescent devices based on conjugated polymer emitting materials have been much attracted possible applications for multicolor flat panel display, since the conjugated polymers have a small band gap emitting obtained at a low driving voltage. In this paper, we fabricated the single layer EL device using poly(3-hexylthiophene) as emitting material Electroluminescence(EL) and I-V-L characteristics of indium-tin-oxide[ITO]P3HT/AI device with a various thickness were investigated. It was demonstrate that the I-V characteristics depend, not the voltage but the electric- field strength, The current is dependent on the electric filed and not on the applied voltage, indicating that the carriers are injected by a tunneling process. In the device, the barrier to hole injection is only 0.5eV and the barrier to electron injection is 1.5eV.