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

Year 2024, Volume: 8 Issue: 1, 1 - 9, 15.01.2024
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.

References

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  • [2] F. Bekkar, F. Bettahar, I. Moreno, R. Meghabar, M. Hamadouche, E. Hernáez, J.L. Vilas-Vilela, L. Ruiz-Rubio, Polycarbazole and Its Derivatives: Synthesis and Applications. A Review of the Last 10 Years, Polymers, 12 (2020) 2227.
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  • [16] B.-C. Wang, J.-C. Chang, H.-C. Tso, H.-F. Hsu, C.-Y. Cheng, Theoretical investigation the electroluminescence characteristics of pyrene and its derivatives, Journal of Molecular Structure: THEOCHEM, 629 (2003) 11-20.
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  • [21] A. Alias, Z. Zabidi, M. Harun, M. Yahya, A. Ali, Optical transition, excitation, and emission properties of poly (N-vinlycarbazole) blended with poly (vinylidene fluoride-co-hexafluoropropene) and polyvinylpyrrolidone, Acta Physica Polonica A, 127 (2015) 1075-1078.
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Year 2024, Volume: 8 Issue: 1, 1 - 9, 15.01.2024
https://doi.org/10.33435/tcandtc.1206061

Abstract

References

  • [1] C. Li, J. Sun, U. Sana, Y. Ma, X. Ren, C. Liu, Redox-initiated polymerization of N-vinylcarbazole based on carbon dots for modification and beyond, Polymer, 242 (2022) 124601.
  • [2] F. Bekkar, F. Bettahar, I. Moreno, R. Meghabar, M. Hamadouche, E. Hernáez, J.L. Vilas-Vilela, L. Ruiz-Rubio, Polycarbazole and Its Derivatives: Synthesis and Applications. A Review of the Last 10 Years, Polymers, 12 (2020) 2227.
  • [3] D.S. Weiss, Organic Photoconductors: Photogeneration, Transport, and Applications in Printing, Photoconductivity and Photoconductive Materials2022, pp. 275-338.
  • [4] E. Barbosa de Brito, A. de Morais, J. Nei de Freitas, R. Valaski, M. de Fátima Vieira Marques, Improved properties of high molar mass poly(9-vinylcarbazole) and performance as a light emitter compared with the commercial PVK, Materials Science and Engineering: B, 286 (2022) 116020.
  • [5] G. Sharma, B. Kandasubramanian, Polyvinylcarbazole Composite Membranes, Functionalized Polymers, CRC Press2021, pp. 169-192.
  • [6] S. Gopalakrishnan, S. Vijayakumar, R. Shankar, DFT/TD-DFT study on halogen doping and solvent contributions to the structural and optoelectronic properties of poly[3,6-carbazole] and poly[indolo(3,2-b)-carbazole], Structural Chemistry, 29 (2018) 1775-1796.
  • [7] D. Das, P. Gopikrishna, R. Narasimhan, A. Singh, A. Dey, P.K. Iyer, White polymer light emitting diodes based on PVK: the effect of the electron injection barrier on transport properties, electroluminescence and controlling the electroplex formation, Physical Chemistry Chemical Physics, 18 (2016) 33077-33084.
  • [8] F.-P. Chen, B. Xu, Z.-J. Zhao, W.-J. Tian, P. Lü, C. Im, White organic light-emitting diodes based on electroplex from polyvinyl carbazole and carbazole oligomers blends, Chinese Physics B, 19 (2010) 037801.
  • [9] T. Earmme, Solution-Processed Efficient Blue Phosphorescent Organic Light-Emitting Diodes (PHOLEDs) Enabled by Hole-Transport Material Incorporated Single Emission Layer, Materials, 14 (2021) 554.
  • [10] B. Li, Y. Fang, P. Bai, Y. Wang, J. Li, B. Xiao, Y. Wang, Effect of PVK mixed TAPC as hole transport layers on device performance of red quantum-dot light-emitting diodes, Journal of Luminescence, 247 (2022) 118871.
  • [11] D. Bálint, L. Jäntschi, Comparison of Molecular Geometry Optimization Methods Based on Molecular Descriptors, Mathematics, 9 (2021) 2855.
  • [12] P. Lakshmi Praveen, Nematic and smectic bithiophenes for UV sensing mechanism: Comparative calculations on different homologues, Journal of Molecular Liquids, 341 (2021) 117424.
  • [13] N. Mataga, K. Nishimoto, Electronic Structure and Spectra of Nitrogen Heterocycles, Zeitschrift für Physikalische Chemie, 13 (1957) 140-157.
  • [14] P. Tipirneni, V. Jindal, M.J. Janik, S.T. Milner, Tight binding models accurately predict band structures for copolymer semiconductors, Physical Chemistry Chemical Physics, 22 (2020) 19659-19671.
  • [15] A. Alias, A. Ali, M. Yahya, A. Electronic properties of polyvinlypyrrolidone (PVP) using semi-empirical calculation, in: M.C. Wythers (Ed.) Advances in materials science research. New York: Nova Science, Nova New York, 2017, pp. 173-201.
  • [16] B.-C. Wang, J.-C. Chang, H.-C. Tso, H.-F. Hsu, C.-Y. Cheng, Theoretical investigation the electroluminescence characteristics of pyrene and its derivatives, Journal of Molecular Structure: THEOCHEM, 629 (2003) 11-20.
  • [17] I.V. Alabugin, K.M. Gilmore, P.W. Peterson, Hyperconjugation, Computational Molecule Science, 1 (2011) 109-141.
  • [18] L. Brillouin, Wave Propagation in Periodic Structures: Electric Filters and Crystal Lattices, Dover publications Incorporated1964.
  • [19] W. Niessen, Density localization of atomic and molecular orbitals, Theoret. Chim. Acta, 29 (1973) 29-48.
  • [20] M.J.S. Dewar, W. Thiel, Ground states of molecules. 38. The MNDO method. Approximations and parameters, Journal of the American Chemical Society, 99 (1977) 4899-4907.
  • [21] A. Alias, Z. Zabidi, M. Harun, M. Yahya, A. Ali, Optical transition, excitation, and emission properties of poly (N-vinlycarbazole) blended with poly (vinylidene fluoride-co-hexafluoropropene) and polyvinylpyrrolidone, Acta Physica Polonica A, 127 (2015) 1075-1078.
  • [22] M.J.S. Dewar, G.P. Ford, Ground states of molecules. 37. MINDO/3 calculations of molecular vibration frequencies, Journal of the American Chemical Society, 99 (1977) 1685-1691.
  • [23] N.J. Ramer, T. Marrone, K.A. Stiso, Structure and vibrational frequency determination for α-poly(vinylidene fluoride) using density-functional theory, Polymer, 47 (2006) 7160-7165.
There are 23 citations in total.

Details

Primary Language English
Subjects Chemical Engineering
Journal Section Research Article
Authors

Ahmad Nazib Alias 0000-0001-9263-8092

Zubainun Mohamed Zabidi 0000-0001-5927-7037

Ab Malik Marwan Ali 0000-0002-0191-9575

Early Pub Date April 28, 2023
Publication Date January 15, 2024
Submission Date November 17, 2022
Published in Issue Year 2024 Volume: 8 Issue: 1

Cite

APA Nazib Alias, A., Mohamed Zabidi, Z., & Ali, A. M. M. (2024). Electronic Properties of Poly(N-vinylcarbazole) Using semi-empirical oligomer extrapolation approximations. Turkish Computational and Theoretical Chemistry, 8(1), 1-9. https://doi.org/10.33435/tcandtc.1206061
AMA Nazib Alias A, Mohamed Zabidi Z, Ali AMM. Electronic Properties of Poly(N-vinylcarbazole) Using semi-empirical oligomer extrapolation approximations. Turkish Comp Theo Chem (TC&TC). January 2024;8(1):1-9. doi:10.33435/tcandtc.1206061
Chicago Nazib Alias, Ahmad, Zubainun Mohamed Zabidi, and Ab Malik Marwan Ali. “Electronic Properties of Poly(N-Vinylcarbazole) Using Semi-Empirical Oligomer Extrapolation Approximations”. Turkish Computational and Theoretical Chemistry 8, no. 1 (January 2024): 1-9. https://doi.org/10.33435/tcandtc.1206061.
EndNote Nazib Alias A, Mohamed Zabidi Z, Ali AMM (January 1, 2024) Electronic Properties of Poly(N-vinylcarbazole) Using semi-empirical oligomer extrapolation approximations. Turkish Computational and Theoretical Chemistry 8 1 1–9.
IEEE A. Nazib Alias, Z. Mohamed Zabidi, and A. M. M. Ali, “Electronic Properties of Poly(N-vinylcarbazole) Using semi-empirical oligomer extrapolation approximations”, Turkish Comp Theo Chem (TC&TC), vol. 8, no. 1, pp. 1–9, 2024, doi: 10.33435/tcandtc.1206061.
ISNAD Nazib Alias, Ahmad et al. “Electronic Properties of Poly(N-Vinylcarbazole) Using Semi-Empirical Oligomer Extrapolation Approximations”. Turkish Computational and Theoretical Chemistry 8/1 (January 2024), 1-9. https://doi.org/10.33435/tcandtc.1206061.
JAMA Nazib Alias A, Mohamed Zabidi Z, Ali AMM. Electronic Properties of Poly(N-vinylcarbazole) Using semi-empirical oligomer extrapolation approximations. Turkish Comp Theo Chem (TC&TC). 2024;8:1–9.
MLA Nazib Alias, Ahmad et al. “Electronic Properties of Poly(N-Vinylcarbazole) Using Semi-Empirical Oligomer Extrapolation Approximations”. Turkish Computational and Theoretical Chemistry, vol. 8, no. 1, 2024, pp. 1-9, doi:10.33435/tcandtc.1206061.
Vancouver Nazib Alias A, Mohamed Zabidi Z, Ali AMM. Electronic Properties of Poly(N-vinylcarbazole) Using semi-empirical oligomer extrapolation approximations. Turkish Comp Theo Chem (TC&TC). 2024;8(1):1-9.

Journal Full Title: Turkish Computational and Theoretical Chemistry


Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)