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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
http://eprints.utm.my/id/eprint/78359/
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spelling my.utm.783592018-08-26T04:53:27Z http://eprints.utm.my/id/eprint/78359/ Thermoelectric properties of half-heusler LiMgN, NaMgN and KMgN alloys by first-principles 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 NonPeerReviewed application/pdf en http://eprints.utm.my/id/eprint/78359/1/NorSafikahMasuriMFS2017.pdf Masuri, Nor Safikah (2017) Thermoelectric properties of half-heusler LiMgN, NaMgN and KMgN alloys by first-principles. Masters thesis, Universiti Teknologi Malaysia, Faculty of Science. http://dms.library.utm.my:8080/vital/access/manager/Repository/vital:105053
institution Universiti Teknologi Malaysia
building UTM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Teknologi Malaysia
content_source UTM Institutional Repository
url_provider http://eprints.utm.my/
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
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
publishDate 2017
url http://eprints.utm.my/id/eprint/78359/1/NorSafikahMasuriMFS2017.pdf
http://eprints.utm.my/id/eprint/78359/
http://dms.library.utm.my:8080/vital/access/manager/Repository/vital:105053
_version_ 1643657873833590784
score 13.211869

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