First-principles study of structural, electronic and optical properties of AlN, GaN, InN and BN compounds

Nitride semiconductor compounds have been occupying the center of scientific attention due to their extraordinary physical properties for many years. In this study, the structural, electronic and optical properties of aluminium nitride (AlN), gallium nitride (GaN), indium nitride (InN) and boron nit...

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Main Author:	Al-Sardia, Mowafaq Mohammad Kethyan
Format:	Thesis
Language:	English
Published:	2013
Subjects:	QC Physics
Online Access:	http://eprints.utm.my/id/eprint/47923/25/MowafaqMohammadKethyanMFS2013.pdf
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spelling	my-utm-ep.479232017-07-11T01:47:46Z First-principles study of structural, electronic and optical properties of AlN, GaN, InN and BN compounds 2013-06 Al-Sardia, Mowafaq Mohammad Kethyan QC Physics Nitride semiconductor compounds have been occupying the center of scientific attention due to their extraordinary physical properties for many years. In this study, the structural, electronic and optical properties of aluminium nitride (AlN), gallium nitride (GaN), indium nitride (InN) and boron nitride (BN) have been investigated by using full potential linear augmented plane waves plus local orbital’s method as embodied in WIEN2k code within the framework of density functional theory. These properties of the above-mentioned semiconductor compounds within two phases (wurtzite and zinc blende) have been calculated by the local density approximation, generalized gradient approximations and the recently developed modified Becke and Johnson exchange potential plus local-density approximation methods. In this study, the calculations show that the present results of the above said compounds for the lattice constant, bulk modulus and its pressure derivative are consistent with the experimental results. The energy band gaps obtained from modified Becke and Johnson exchange potential plus local-density method are in very close agreement with the experimental results. Moreover, modified Becke and Johnson exchange potential plus local-density approximation method shows improvement over the local density approximation and generalized gradient approximation. As for optical properties, it was found that the local density approximation and generalized gradient approximation results of static dielectric constant, static refractive index and reflectivity are in agreement with the experimental values. 2013-06 Thesis http://eprints.utm.my/id/eprint/47923/ http://eprints.utm.my/id/eprint/47923/25/MowafaqMohammadKethyanMFS2013.pdf application/pdf en public masters Universiti Teknologi Malaysia, Faculty of Science Faculty of Science
institution	Universiti Teknologi Malaysia
collection	UTM Institutional Repository
language	English
topic	QC Physics
spellingShingle	QC Physics Al-Sardia, Mowafaq Mohammad Kethyan First-principles study of structural, electronic and optical properties of AlN, GaN, InN and BN compounds
description	Nitride semiconductor compounds have been occupying the center of scientific attention due to their extraordinary physical properties for many years. In this study, the structural, electronic and optical properties of aluminium nitride (AlN), gallium nitride (GaN), indium nitride (InN) and boron nitride (BN) have been investigated by using full potential linear augmented plane waves plus local orbital’s method as embodied in WIEN2k code within the framework of density functional theory. These properties of the above-mentioned semiconductor compounds within two phases (wurtzite and zinc blende) have been calculated by the local density approximation, generalized gradient approximations and the recently developed modified Becke and Johnson exchange potential plus local-density approximation methods. In this study, the calculations show that the present results of the above said compounds for the lattice constant, bulk modulus and its pressure derivative are consistent with the experimental results. The energy band gaps obtained from modified Becke and Johnson exchange potential plus local-density method are in very close agreement with the experimental results. Moreover, modified Becke and Johnson exchange potential plus local-density approximation method shows improvement over the local density approximation and generalized gradient approximation. As for optical properties, it was found that the local density approximation and generalized gradient approximation results of static dielectric constant, static refractive index and reflectivity are in agreement with the experimental values.
format	Thesis
qualification_level	Master's degree
author	Al-Sardia, Mowafaq Mohammad Kethyan
author_facet	Al-Sardia, Mowafaq Mohammad Kethyan
author_sort	Al-Sardia, Mowafaq Mohammad Kethyan
title	First-principles study of structural, electronic and optical properties of AlN, GaN, InN and BN compounds
title_short	First-principles study of structural, electronic and optical properties of AlN, GaN, InN and BN compounds
title_full	First-principles study of structural, electronic and optical properties of AlN, GaN, InN and BN compounds
title_fullStr	First-principles study of structural, electronic and optical properties of AlN, GaN, InN and BN compounds
title_full_unstemmed	First-principles study of structural, electronic and optical properties of AlN, GaN, InN and BN compounds
title_sort	first-principles study of structural, electronic and optical properties of aln, gan, inn and bn compounds
granting_institution	Universiti Teknologi Malaysia, Faculty of Science
granting_department	Faculty of Science
publishDate	2013
url	http://eprints.utm.my/id/eprint/47923/25/MowafaqMohammadKethyanMFS2013.pdf
_version_	1747817264522985472

First-principles study of structural, electronic and optical properties of AlN, GaN, InN and BN compounds

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