Electronic Properties of Poly(N-vinylcarbazole) Using semi-empirical oligomer extrapolation approximations

Year 2024, , 1 - 9, 15.01.2024

Ahmad Nazib Alias , Zubainun Mohamed Zabidi , Ab Malik Marwan Ali

https://doi.org/10.33435/tcandtc.1206061

Abstract

Poly(N-vinylcarbazole) has been widely used in polymer light emitting diodes due to its unique electronic properties. The electronic properties of Poly(N-vinylcarbazole) were examined using the Semi-Empirical Zerner Modified Intermediate Neglect of Differential Overlap (ZINDO) oligomer extrapolation method. In this calculation, the electronic properties of Poly(N-vinylcarbazole) were extracted from oligomer electronic properties. We identified a tendency for oligomers with large HOMO-LUMO gaps in the form of linear regression as function of reciporocal of monomeric units. The increasing number of monomers induce the interaction between energy levels of each monomer which boardening the energy levels. The localized molecular orbital and vibration spectra of the basic unit of polymer Poly(N-vinylcarbazole) also has been investigated.

Keywords

semi-empirical,, extrapolation method, polymer electronic structure, oligomer, ZINDO

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