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Theoretical computational study of electronic structure of aromatic and linear tc-conjugate semiconductor / Zubainun Mohamed Zabidi, Ahmad Nazib Alias and Intan Syaffinazzilla Zaine

Polymer is widely used in electrical and electronic applications. To determine the electronic structure of material is very challenging. Nowadays by using mathematical software and programming, most of material structure can been solved. For polymer, many of theoretical physicist and chemist try to...

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Main Authors: Mohamed Zabidi, Zubainun, Alias, Ahmad Nazib, Zaine, Intan Syaffinazzilla
Format: Research Reports
Language:English
Published: 2011
Subjects:
QD Chemistry
Organic chemistry
Polymers. Macromolecules
Online Access:http://ir.uitm.edu.my/id/eprint/35623/1/35623.PDF
http://ir.uitm.edu.my/id/eprint/35623/
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spelling my.uitm.ir.356232020-10-30T06:11:51Z http://ir.uitm.edu.my/id/eprint/35623/ Theoretical computational study of electronic structure of aromatic and linear tc-conjugate semiconductor / Zubainun Mohamed Zabidi, Ahmad Nazib Alias and Intan Syaffinazzilla Zaine Mohamed Zabidi, Zubainun Alias, Ahmad Nazib Zaine, Intan Syaffinazzilla QD Chemistry Organic chemistry Polymers. Macromolecules Polymer is widely used in electrical and electronic applications. To determine the electronic structure of material is very challenging. Nowadays by using mathematical software and programming, most of material structure can been solved. For polymer, many of theoretical physicist and chemist try to solve the unique properties of electronic structure. Hiickel Molecular Orbital (HMO) method had been used to determine the suitable parameter to calculate electronic energy level of aromatic and linear rc-conjugate and to calculate the electronic energy level of aromatic and linear 7i-conjugate semiconductor. The analysis of electrical properties (electrical bandgap) of organic semiconductor based on theoretical result shows that the electrons are distributed in the whole molecule. The resonance integral corresponds to the energy of an electron that is shared by two neighboring sp -hybridized carbons. It also describes the strength of the interaction of atomic orbital of different atom pairs in a molecule. Based on the electrochemical data, biphenyl has higher atomic interaction that is 4.97 eV followed by naphthalene; 4.54 eV, phenanthrene; 4.40 eV and anthracene 4.28 eV. We can conclude that, the material with higher band gap has higher interaction between two adjacent atoms. In the conjugated organic semiconductor, carbon has sp2 or sp hybrid state. The Coulomb and resonance integrals for s0, pa and p„ were different. We predicted the Fermi Energy level by using Peierls Distortion which was laid between 0.9 eV - 1.1 eV. Monomer is assumed as a unit cell. In our calculation, the monomer assumed that an ideal periodicity in lattice structure. For the HOMO and LUMO level, positive and negative changes in coefficient of LCAO showed the change in wavefunction in every monomer unit. 2011-02 Research Reports NonPeerReviewed text en http://ir.uitm.edu.my/id/eprint/35623/1/35623.PDF Mohamed Zabidi, Zubainun and Alias, Ahmad Nazib and Zaine, Intan Syaffinazzilla (2011) Theoretical computational study of electronic structure of aromatic and linear tc-conjugate semiconductor / Zubainun Mohamed Zabidi, Ahmad Nazib Alias and Intan Syaffinazzilla Zaine. [Research Reports] (Unpublished)
institution Universiti Teknologi Mara
building Tun Abdul Razak Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Teknologi Mara
content_source UiTM Institutional Repository
url_provider http://ir.uitm.edu.my/
language English
topic QD Chemistry
Organic chemistry
Polymers. Macromolecules
spellingShingle QD Chemistry
Organic chemistry
Polymers. Macromolecules
Mohamed Zabidi, Zubainun
Alias, Ahmad Nazib
Zaine, Intan Syaffinazzilla
Theoretical computational study of electronic structure of aromatic and linear tc-conjugate semiconductor / Zubainun Mohamed Zabidi, Ahmad Nazib Alias and Intan Syaffinazzilla Zaine
description Polymer is widely used in electrical and electronic applications. To determine the electronic structure of material is very challenging. Nowadays by using mathematical software and programming, most of material structure can been solved. For polymer, many of theoretical physicist and chemist try to solve the unique properties of electronic structure. Hiickel Molecular Orbital (HMO) method had been used to determine the suitable parameter to calculate electronic energy level of aromatic and linear rc-conjugate and to calculate the electronic energy level of aromatic and linear 7i-conjugate semiconductor. The analysis of electrical properties (electrical bandgap) of organic semiconductor based on theoretical result shows that the electrons are distributed in the whole molecule. The resonance integral corresponds to the energy of an electron that is shared by two neighboring sp -hybridized carbons. It also describes the strength of the interaction of atomic orbital of different atom pairs in a molecule. Based on the electrochemical data, biphenyl has higher atomic interaction that is 4.97 eV followed by naphthalene; 4.54 eV, phenanthrene; 4.40 eV and anthracene 4.28 eV. We can conclude that, the material with higher band gap has higher interaction between two adjacent atoms. In the conjugated organic semiconductor, carbon has sp2 or sp hybrid state. The Coulomb and resonance integrals for s0, pa and p„ were different. We predicted the Fermi Energy level by using Peierls Distortion which was laid between 0.9 eV - 1.1 eV. Monomer is assumed as a unit cell. In our calculation, the monomer assumed that an ideal periodicity in lattice structure. For the HOMO and LUMO level, positive and negative changes in coefficient of LCAO showed the change in wavefunction in every monomer unit.
format Research Reports
author Mohamed Zabidi, Zubainun
Alias, Ahmad Nazib
Zaine, Intan Syaffinazzilla
author_facet Mohamed Zabidi, Zubainun
Alias, Ahmad Nazib
Zaine, Intan Syaffinazzilla
author_sort Mohamed Zabidi, Zubainun
title Theoretical computational study of electronic structure of aromatic and linear tc-conjugate semiconductor / Zubainun Mohamed Zabidi, Ahmad Nazib Alias and Intan Syaffinazzilla Zaine
title_short Theoretical computational study of electronic structure of aromatic and linear tc-conjugate semiconductor / Zubainun Mohamed Zabidi, Ahmad Nazib Alias and Intan Syaffinazzilla Zaine
title_full Theoretical computational study of electronic structure of aromatic and linear tc-conjugate semiconductor / Zubainun Mohamed Zabidi, Ahmad Nazib Alias and Intan Syaffinazzilla Zaine
title_fullStr Theoretical computational study of electronic structure of aromatic and linear tc-conjugate semiconductor / Zubainun Mohamed Zabidi, Ahmad Nazib Alias and Intan Syaffinazzilla Zaine
title_full_unstemmed Theoretical computational study of electronic structure of aromatic and linear tc-conjugate semiconductor / Zubainun Mohamed Zabidi, Ahmad Nazib Alias and Intan Syaffinazzilla Zaine
title_sort theoretical computational study of electronic structure of aromatic and linear tc-conjugate semiconductor / zubainun mohamed zabidi, ahmad nazib alias and intan syaffinazzilla zaine
publishDate 2011
url http://ir.uitm.edu.my/id/eprint/35623/1/35623.PDF
http://ir.uitm.edu.my/id/eprint/35623/
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score 13.211869

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