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Organic semiconductor characterization using Linear Combination of Atomic Orbital (LCAO) / Ahmad Nazib Alias … [et al.]

The electronic structure of conjugated polymer (π-polymer) is calculated using Linear Combination of Atomic Orbital (LCAO). LCAO is a quantum superposition technique to calculate energy level of molecular orbital (MO). This article discusses the electronic structure of naphthalene and polyacetylene...

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Main Author: Alias, Ahmad Nazib
Format: Article
Language:English
Published: Universiti Teknologi MARA, Pulau Pinang & Pusat Penerbitan Universiti (UPENA) 2010
Online Access:http://ir.uitm.edu.my/id/eprint/16335/1/AJ_AHMAD%20NAZIB%20ALIAS%20ESTEEM%2010.pdf
http://ir.uitm.edu.my/id/eprint/16335/
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spelling my.uitm.ir.163352019-11-18T02:15:30Z http://ir.uitm.edu.my/id/eprint/16335/ Organic semiconductor characterization using Linear Combination of Atomic Orbital (LCAO) / Ahmad Nazib Alias … [et al.] Alias, Ahmad Nazib The electronic structure of conjugated polymer (π-polymer) is calculated using Linear Combination of Atomic Orbital (LCAO). LCAO is a quantum superposition technique to calculate energy level of molecular orbital (MO). This article discusses the electronic structure of naphthalene and polyacetylene (PA). Naphthalene and its derivative are aromatic molecules that are widely used as a hole transport layer in most organic light emitting diode (OLED) applications. In calculating energy level, the basic electronic molecule frame work and Secular determinant must be determined. The band energy of PA is calculated using Ritz Method where Hᵢᵢ determines the interaction of electrons in an isolated 2pz orbital while Sij measures the overlapping between basis function. In microscopic level, the important parameters are Highest Occupied Molecular Orbital (HOMO) which is equivalent with conduction band and Lowest Unoccupied Molecular Orbital (LUMO) which is equivalent with valence band. For Naphthalene, the positive and negative changing in coefficient of LCAO shows the changing in wave/unction in every monomer unit and its effects on the electronic properties. In poly acetylene, Fermi Energy levels lay between -0.9 eV and -1.1 eV. Universiti Teknologi MARA, Pulau Pinang & Pusat Penerbitan Universiti (UPENA) 2010 Article PeerReviewed text en http://ir.uitm.edu.my/id/eprint/16335/1/AJ_AHMAD%20NAZIB%20ALIAS%20ESTEEM%2010.pdf Alias, Ahmad Nazib (2010) Organic semiconductor characterization using Linear Combination of Atomic Orbital (LCAO) / Ahmad Nazib Alias … [et al.]. Esteem Academic Journal, 6 (1). pp. 1-13. ISSN 1675-7939
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
description The electronic structure of conjugated polymer (π-polymer) is calculated using Linear Combination of Atomic Orbital (LCAO). LCAO is a quantum superposition technique to calculate energy level of molecular orbital (MO). This article discusses the electronic structure of naphthalene and polyacetylene (PA). Naphthalene and its derivative are aromatic molecules that are widely used as a hole transport layer in most organic light emitting diode (OLED) applications. In calculating energy level, the basic electronic molecule frame work and Secular determinant must be determined. The band energy of PA is calculated using Ritz Method where Hᵢᵢ determines the interaction of electrons in an isolated 2pz orbital while Sij measures the overlapping between basis function. In microscopic level, the important parameters are Highest Occupied Molecular Orbital (HOMO) which is equivalent with conduction band and Lowest Unoccupied Molecular Orbital (LUMO) which is equivalent with valence band. For Naphthalene, the positive and negative changing in coefficient of LCAO shows the changing in wave/unction in every monomer unit and its effects on the electronic properties. In poly acetylene, Fermi Energy levels lay between -0.9 eV and -1.1 eV.
format Article
author Alias, Ahmad Nazib
spellingShingle Alias, Ahmad Nazib
Organic semiconductor characterization using Linear Combination of Atomic Orbital (LCAO) / Ahmad Nazib Alias … [et al.]
author_facet Alias, Ahmad Nazib
author_sort Alias, Ahmad Nazib
title Organic semiconductor characterization using Linear Combination of Atomic Orbital (LCAO) / Ahmad Nazib Alias … [et al.]
title_short Organic semiconductor characterization using Linear Combination of Atomic Orbital (LCAO) / Ahmad Nazib Alias … [et al.]
title_full Organic semiconductor characterization using Linear Combination of Atomic Orbital (LCAO) / Ahmad Nazib Alias … [et al.]
title_fullStr Organic semiconductor characterization using Linear Combination of Atomic Orbital (LCAO) / Ahmad Nazib Alias … [et al.]
title_full_unstemmed Organic semiconductor characterization using Linear Combination of Atomic Orbital (LCAO) / Ahmad Nazib Alias … [et al.]
title_sort organic semiconductor characterization using linear combination of atomic orbital (lcao) / ahmad nazib alias … [et al.]
publisher Universiti Teknologi MARA, Pulau Pinang & Pusat Penerbitan Universiti (UPENA)
publishDate 2010
url http://ir.uitm.edu.my/id/eprint/16335/1/AJ_AHMAD%20NAZIB%20ALIAS%20ESTEEM%2010.pdf
http://ir.uitm.edu.my/id/eprint/16335/
_version_ 1685648787082575872
score 13.211869

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