Material Design Of Iii-Nitride Ternary Via First Principles Calculations

III-nitride semiconductors exhibit an array of exceptional features, including broad coverage of spectral frequencies range and reasonable wear resistance, making them desirable materials in a variety of engineering applications. Due to these capabilities, extensive researching works have been carri...

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Main Author:	Chang, Robin Yee Hui
Format:	Thesis
Language:	English
Published:	2017
Subjects:	QC1 Physics (General)
Online Access:	http://eprints.usm.my/48066/1/MATERIAL%20DESIGN%20OF%20III-NITRIDE%20TERNARY.pdf%20cut.pdf
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id	my-usm-ep.48066
record_format	uketd_dc
spelling	my-usm-ep.480662021-01-11T03:07:31Z Material Design Of Iii-Nitride Ternary Via First Principles Calculations 2017-10 Chang, Robin Yee Hui QC1 Physics (General) III-nitride semiconductors exhibit an array of exceptional features, including broad coverage of spectral frequencies range and reasonable wear resistance, making them desirable materials in a variety of engineering applications. Due to these capabilities, extensive researching works have been carried out on their binary systems over the past few decades. In the case of ternary composites, AlxGa1-xN and InxGa1-xN are comprehensively studied while the same enthusiasm cannot be said for AlxIn1-xN. Numerous experimental studies have shown that the formulation of a quality AlxIn1-xN crystal is undeniably challenging, due to mismatch of certain physical properties between its parent blocks. Herein, by applying ab initio crossbreed evolutionary computations, extensive search for the thermodynamically and practically stable composites of AlN-InN was performed. Simulations were conducted at atmospheric pressure initially, with each structure underwent several stages of optimization via density functional theory, relaxing its cell shape and internal atoms. Optimized structures were selected based on a fitness value, which is the formation enthalpy per cell (Δ 2017-10 Thesis http://eprints.usm.my/48066/ http://eprints.usm.my/48066/1/MATERIAL%20DESIGN%20OF%20III-NITRIDE%20TERNARY.pdf%20cut.pdf application/pdf en public phd doctoral Universiti Sains Malaysia Pusat Pengajian Sains Fizik (School of Physics)
institution	Universiti Sains Malaysia
collection	USM Institutional Repository
language	English
topic	QC1 Physics (General)
spellingShingle	QC1 Physics (General) Chang, Robin Yee Hui Material Design Of Iii-Nitride Ternary Via First Principles Calculations
description	III-nitride semiconductors exhibit an array of exceptional features, including broad coverage of spectral frequencies range and reasonable wear resistance, making them desirable materials in a variety of engineering applications. Due to these capabilities, extensive researching works have been carried out on their binary systems over the past few decades. In the case of ternary composites, AlxGa1-xN and InxGa1-xN are comprehensively studied while the same enthusiasm cannot be said for AlxIn1-xN. Numerous experimental studies have shown that the formulation of a quality AlxIn1-xN crystal is undeniably challenging, due to mismatch of certain physical properties between its parent blocks. Herein, by applying ab initio crossbreed evolutionary computations, extensive search for the thermodynamically and practically stable composites of AlN-InN was performed. Simulations were conducted at atmospheric pressure initially, with each structure underwent several stages of optimization via density functional theory, relaxing its cell shape and internal atoms. Optimized structures were selected based on a fitness value, which is the formation enthalpy per cell (Δ
format	Thesis
qualification_name	Doctor of Philosophy (PhD.)
qualification_level	Doctorate
author	Chang, Robin Yee Hui
author_facet	Chang, Robin Yee Hui
author_sort	Chang, Robin Yee Hui
title	Material Design Of Iii-Nitride Ternary Via First Principles Calculations
title_short	Material Design Of Iii-Nitride Ternary Via First Principles Calculations
title_full	Material Design Of Iii-Nitride Ternary Via First Principles Calculations
title_fullStr	Material Design Of Iii-Nitride Ternary Via First Principles Calculations
title_full_unstemmed	Material Design Of Iii-Nitride Ternary Via First Principles Calculations
title_sort	material design of iii-nitride ternary via first principles calculations
granting_institution	Universiti Sains Malaysia
granting_department	Pusat Pengajian Sains Fizik (School of Physics)
publishDate	2017
url	http://eprints.usm.my/48066/1/MATERIAL%20DESIGN%20OF%20III-NITRIDE%20TERNARY.pdf%20cut.pdf
_version_	1747821875151503360

Material Design Of Iii-Nitride Ternary Via First Principles Calculations

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