Thermoelectric properties of half-heusler LiMgN, NaMgN and KMgN alloys by first-principles

Rapid fall of the fossil fuels and their implication towards environment can be reasonably resolved with the exploration of the efficient materials having the ability to convert wasted heat into electricity. In this regard, half-Heusler materials are reported as one of the promising class of the the...

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Main Author:	Masuri, Nor Safikah
Format:	Thesis
Language:	English
Published:	2017
Subjects:	QC Physics
Online Access:	http://eprints.utm.my/id/eprint/78359/1/NorSafikahMasuriMFS2017.pdf
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spelling	my-utm-ep.783592018-08-26T04:53:27Z Thermoelectric properties of half-heusler LiMgN, NaMgN and KMgN alloys by first-principles 2017-01 Masuri, Nor Safikah QC Physics Rapid fall of the fossil fuels and their implication towards environment can be reasonably resolved with the exploration of the efficient materials having the ability to convert wasted heat into electricity. In this regard, half-Heusler materials are reported as one of the promising class of the thermoelectric materials. In this research, mainly the investigations on the thermoelectric properties of half-Heusler XMgN (X=Li, Na, K) are done. The total energy calculations are performed using the full potential linearised augmented plane wave (FP-LAPW) method framed within density functional theory (DFT) and embodied in WIEN2k package, where the calculations of the thermoelectric properties are carried out by the same DFT based computational approach followed by the semi-empirical Boltzmann theory. However, to incorporate exchange-correlation energy/potential part, local density approximation (LDA) by Perdew and Wang (PW), parameterized generalized gradient approximation (GGA) of Perdew-Berke-Ernzerhof (PBE) and modified Becke-Johnson (mBJ) exchange potential by Trans-Blaha are used. From the calculations, it is found that the obtained results of lattice parameters are in good agreement with the previous calculations. From the electronic band structure analysis, LiMgN and NaMgN are found to be direct band gap materials whereas KMgN exhibits its indirect band gap make-up. The investigations for thermoelectric properties cover the Seebeck coefficient, electrical conductivity, thermal conductivity, power factor and figure of merit (ZT) of the investigated materials at different temperatures such as 300K, 600K, and 900K. The calculated results of the ZT parameter for the LiMgN, NaMgN and KMgN (nearly equal to one i.e. ~1) reveal that all the investigated materials could be useful for thermoelectric applications. 2017-01 Thesis http://eprints.utm.my/id/eprint/78359/ http://eprints.utm.my/id/eprint/78359/1/NorSafikahMasuriMFS2017.pdf application/pdf en public http://dms.library.utm.my:8080/vital/access/manager/Repository/vital:105053 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 Masuri, Nor Safikah Thermoelectric properties of half-heusler LiMgN, NaMgN and KMgN alloys by first-principles
description	Rapid fall of the fossil fuels and their implication towards environment can be reasonably resolved with the exploration of the efficient materials having the ability to convert wasted heat into electricity. In this regard, half-Heusler materials are reported as one of the promising class of the thermoelectric materials. In this research, mainly the investigations on the thermoelectric properties of half-Heusler XMgN (X=Li, Na, K) are done. The total energy calculations are performed using the full potential linearised augmented plane wave (FP-LAPW) method framed within density functional theory (DFT) and embodied in WIEN2k package, where the calculations of the thermoelectric properties are carried out by the same DFT based computational approach followed by the semi-empirical Boltzmann theory. However, to incorporate exchange-correlation energy/potential part, local density approximation (LDA) by Perdew and Wang (PW), parameterized generalized gradient approximation (GGA) of Perdew-Berke-Ernzerhof (PBE) and modified Becke-Johnson (mBJ) exchange potential by Trans-Blaha are used. From the calculations, it is found that the obtained results of lattice parameters are in good agreement with the previous calculations. From the electronic band structure analysis, LiMgN and NaMgN are found to be direct band gap materials whereas KMgN exhibits its indirect band gap make-up. The investigations for thermoelectric properties cover the Seebeck coefficient, electrical conductivity, thermal conductivity, power factor and figure of merit (ZT) of the investigated materials at different temperatures such as 300K, 600K, and 900K. The calculated results of the ZT parameter for the LiMgN, NaMgN and KMgN (nearly equal to one i.e. ~1) reveal that all the investigated materials could be useful for thermoelectric applications.
format	Thesis
qualification_level	Master's degree
author	Masuri, Nor Safikah
author_facet	Masuri, Nor Safikah
author_sort	Masuri, Nor Safikah
title	Thermoelectric properties of half-heusler LiMgN, NaMgN and KMgN alloys by first-principles
title_short	Thermoelectric properties of half-heusler LiMgN, NaMgN and KMgN alloys by first-principles
title_full	Thermoelectric properties of half-heusler LiMgN, NaMgN and KMgN alloys by first-principles
title_fullStr	Thermoelectric properties of half-heusler LiMgN, NaMgN and KMgN alloys by first-principles
title_full_unstemmed	Thermoelectric properties of half-heusler LiMgN, NaMgN and KMgN alloys by first-principles
title_sort	thermoelectric properties of half-heusler limgn, namgn and kmgn alloys by first-principles
granting_institution	Universiti Teknologi Malaysia, Faculty of Science
granting_department	Faculty of Science
publishDate	2017
url	http://eprints.utm.my/id/eprint/78359/1/NorSafikahMasuriMFS2017.pdf
_version_	1747817969961926656

Thermoelectric properties of half-heusler LiMgN, NaMgN and KMgN alloys by first-principles

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