Density functional theory investigations of structural, electronic and optical properties of III arsenides

III arsenide semiconductor materials have attracted considerable attention because of their unique characteristics and unfailing applications as base materials in optoelectronics and many other state of the art technologies. In this study, III arsenide investigations are presented by performing calc...

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Main Author:	Anua, Nurul Najwa
Format:	Thesis
Language:	English
Published:	2014
Subjects:	QC Physics
Online Access:	http://eprints.utm.my/id/eprint/48919/25/NurulNajwaAnuaMFS2014.pdf
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spelling	my-utm-ep.489192020-07-08T01:16:49Z Density functional theory investigations of structural, electronic and optical properties of III arsenides 2014-08 Anua, Nurul Najwa QC Physics III arsenide semiconductor materials have attracted considerable attention because of their unique characteristics and unfailing applications as base materials in optoelectronics and many other state of the art technologies. In this study, III arsenide investigations are presented by performing calculations using computational approach framed within the density functional theory. Exchange-correlation energy functional plays a crucial role in the efficiency of density functional theory calculations, more soundly in the calculation of fundamental electronic energy band gap. In this density functional-theory study of III arsenide, the implications of exchange-correlation energy functional and corresponding potential were investigated on the structural, electronic and optical properties of III arsenides. For structural properties, local density approximation, generalized gradient approximation and parameterized generalized gradient approximation were applied. For the calculations of electronic properties, recently developed Tran-Blaha modified Becke-Johnson potential has been implemented additionally. To execute this study, state of the art computational code WIEN2k, based on full potential linearized augmented plane-wave and local orbitals methodology, was applied. III arsenide were simulated to obtain their lattice constant, band gap, dielectric constant, reflectivity, absorption, refraction index and the energy loss values. The results point to parameterized generalized gradient approximation as a more appropriate approximation for the calculations of structural parameters. However, the electronic band structure calculations at the level of modified Becke-Johnson potential showed considerable improvements over the other exchange correlation functionals. Besides this, the reported results related to optical properties within modified Becke-Johnson potential show a good agreement with the experimental measurements in addition to other theoretically results. 2014-08 Thesis http://eprints.utm.my/id/eprint/48919/ http://eprints.utm.my/id/eprint/48919/25/NurulNajwaAnuaMFS2014.pdf application/pdf en public http://dms.library.utm.my:8080/vital/access/manager/Repository/vital:90469 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 Anua, Nurul Najwa Density functional theory investigations of structural, electronic and optical properties of III arsenides
description	III arsenide semiconductor materials have attracted considerable attention because of their unique characteristics and unfailing applications as base materials in optoelectronics and many other state of the art technologies. In this study, III arsenide investigations are presented by performing calculations using computational approach framed within the density functional theory. Exchange-correlation energy functional plays a crucial role in the efficiency of density functional theory calculations, more soundly in the calculation of fundamental electronic energy band gap. In this density functional-theory study of III arsenide, the implications of exchange-correlation energy functional and corresponding potential were investigated on the structural, electronic and optical properties of III arsenides. For structural properties, local density approximation, generalized gradient approximation and parameterized generalized gradient approximation were applied. For the calculations of electronic properties, recently developed Tran-Blaha modified Becke-Johnson potential has been implemented additionally. To execute this study, state of the art computational code WIEN2k, based on full potential linearized augmented plane-wave and local orbitals methodology, was applied. III arsenide were simulated to obtain their lattice constant, band gap, dielectric constant, reflectivity, absorption, refraction index and the energy loss values. The results point to parameterized generalized gradient approximation as a more appropriate approximation for the calculations of structural parameters. However, the electronic band structure calculations at the level of modified Becke-Johnson potential showed considerable improvements over the other exchange correlation functionals. Besides this, the reported results related to optical properties within modified Becke-Johnson potential show a good agreement with the experimental measurements in addition to other theoretically results.
format	Thesis
qualification_level	Master's degree
author	Anua, Nurul Najwa
author_facet	Anua, Nurul Najwa
author_sort	Anua, Nurul Najwa
title	Density functional theory investigations of structural, electronic and optical properties of III arsenides
title_short	Density functional theory investigations of structural, electronic and optical properties of III arsenides
title_full	Density functional theory investigations of structural, electronic and optical properties of III arsenides
title_fullStr	Density functional theory investigations of structural, electronic and optical properties of III arsenides
title_full_unstemmed	Density functional theory investigations of structural, electronic and optical properties of III arsenides
title_sort	density functional theory investigations of structural, electronic and optical properties of iii arsenides
granting_institution	Universiti Teknologi Malaysia, Faculty of Science
granting_department	Faculty of Science
publishDate	2014
url	http://eprints.utm.my/id/eprint/48919/25/NurulNajwaAnuaMFS2014.pdf
_version_	1747817502631526400

Density functional theory investigations of structural, electronic and optical properties of III arsenides

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