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

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

Pages : 1-9

Doi:10.33435/tcandtc.1206061

View : 73 | Download : 111

Publication Date : 2024-01-15

Article Type : Research Paper

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