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

• Published in: Turkish Computational and Theoretical Chemistry
• Main Author: Alias A.N.; Zabidi Z.M.; Ali A.M.M.
• Format: Article
• Language: English
• Published: DergiPark 2024
• Online Access: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85192885994&doi=10.33435%2fTCANDTC.1206061&partnerID=40&md5=152378d93653b4a3de77f9c83e76bdc4

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. © (2024), (DergiPark). All rights reserved.