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Investigations of electronic and thermoelectric properties of half-Heusler alloys XMgN (X = Li, Na, K) by first-principles calculations

The rapid depletion of the fossil fuels and their environment repercussion can be resolved wisely by exploring the efficient and sustainable materials which have the ability to convert waste heat into electricity. Half-Heusler materials are also considered one of the promising class for the thermoel...

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Main Authors:	Ahmed, R., Masuri, N. S., Ul Haq, B., Shaari, A., AlFaifi, S., Butt, F. K., Muhamad, M. N., Ahmed, M., Tahir, S. A.
Format:	Article
Published:	Elsevier Ltd 2017
Subjects:	QC Physics
Online Access:	http://eprints.utm.my/id/eprint/76916/ https://www.scopus.com/inward/record.uri?eid=2-s2.0-85030683807&doi=10.1016%2fj.matdes.2017.09.038&partnerID=40&md5=ec69b226d386575c20cd406622aa3195
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spelling	my.utm.769162018-05-31T09:31:39Z http://eprints.utm.my/id/eprint/76916/ Investigations of electronic and thermoelectric properties of half-Heusler alloys XMgN (X = Li, Na, K) by first-principles calculations Ahmed, R. Masuri, N. S. Ul Haq, B. Shaari, A. AlFaifi, S. Butt, F. K. Muhamad, M. N. Ahmed, M. Tahir, S. A. QC Physics The rapid depletion of the fossil fuels and their environment repercussion can be resolved wisely by exploring the efficient and sustainable materials which have the ability to convert waste heat into electricity. Half-Heusler materials are also considered one of the promising class for the thermoelectric applications. In this paper, the investigations on the thermoelectric properties of half-Heusler compounds, XMgN (X = Li, Na, K) are reported. The study is carried out within full potential linearised augmented plane wave plus local orbital approach (FP-LAPW + lo) in conjunction with the semi-empirical Boltzmann theory. To incorporate exchange-correlation energy/potential part, Perdew and Wang (PW) suggested local density approximation (LDA), parameterized generalized gradient approximation (GGA) by Perdew-Berke-Ernzerhof (PBE) and the modified Becke-Johnson (mBJ) exchange potential by Trans-Blaha are used. Our electronic band structure calculations show that the KMgN is indirect band gap material, whereas LiMgN and NaMgN demonstrate their direct electronic band gap structure. To comprehend their thermoelectric character, the calculations of the Seebeck coefficient, electrical conductivity, thermal conductivity, power factor and figure of merit (ZT) are carried out at temperatures of values 300 K, 600 K, and 900 K. From our calculations, the optimal value of Seebeck coefficient for the all three materials although was found at 300 K, the results of the Seebeck coefficient for the LiMgN were found more good as compared to NaMgN and KMgN and in coordination with the Lee et al. study as well. Similarly, electrical conductivity results endorse the Wiedemann-Franz law. The calculated results of the ZT parameter (ZT ~ 1) for the all three materials (LiMgN, NaMgN, and KMgN) revealing that the investigated materials have a potential to be used for thermoelectric applications. Elsevier Ltd 2017 Article PeerReviewed Ahmed, R. and Masuri, N. S. and Ul Haq, B. and Shaari, A. and AlFaifi, S. and Butt, F. K. and Muhamad, M. N. and Ahmed, M. and Tahir, S. A. (2017) Investigations of electronic and thermoelectric properties of half-Heusler alloys XMgN (X = Li, Na, K) by first-principles calculations. Materials and Design, 136 . pp. 196-203. ISSN 0264-1275 https://www.scopus.com/inward/record.uri?eid=2-s2.0-85030683807&doi=10.1016%2fj.matdes.2017.09.038&partnerID=40&md5=ec69b226d386575c20cd406622aa3195 DOI:10.1016/j.matdes.2017.09.038
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/
topic	QC Physics
spellingShingle	QC Physics Ahmed, R. Masuri, N. S. Ul Haq, B. Shaari, A. AlFaifi, S. Butt, F. K. Muhamad, M. N. Ahmed, M. Tahir, S. A. Investigations of electronic and thermoelectric properties of half-Heusler alloys XMgN (X = Li, Na, K) by first-principles calculations
description	The rapid depletion of the fossil fuels and their environment repercussion can be resolved wisely by exploring the efficient and sustainable materials which have the ability to convert waste heat into electricity. Half-Heusler materials are also considered one of the promising class for the thermoelectric applications. In this paper, the investigations on the thermoelectric properties of half-Heusler compounds, XMgN (X = Li, Na, K) are reported. The study is carried out within full potential linearised augmented plane wave plus local orbital approach (FP-LAPW + lo) in conjunction with the semi-empirical Boltzmann theory. To incorporate exchange-correlation energy/potential part, Perdew and Wang (PW) suggested local density approximation (LDA), parameterized generalized gradient approximation (GGA) by Perdew-Berke-Ernzerhof (PBE) and the modified Becke-Johnson (mBJ) exchange potential by Trans-Blaha are used. Our electronic band structure calculations show that the KMgN is indirect band gap material, whereas LiMgN and NaMgN demonstrate their direct electronic band gap structure. To comprehend their thermoelectric character, the calculations of the Seebeck coefficient, electrical conductivity, thermal conductivity, power factor and figure of merit (ZT) are carried out at temperatures of values 300 K, 600 K, and 900 K. From our calculations, the optimal value of Seebeck coefficient for the all three materials although was found at 300 K, the results of the Seebeck coefficient for the LiMgN were found more good as compared to NaMgN and KMgN and in coordination with the Lee et al. study as well. Similarly, electrical conductivity results endorse the Wiedemann-Franz law. The calculated results of the ZT parameter (ZT ~ 1) for the all three materials (LiMgN, NaMgN, and KMgN) revealing that the investigated materials have a potential to be used for thermoelectric applications.
format	Article
author	Ahmed, R. Masuri, N. S. Ul Haq, B. Shaari, A. AlFaifi, S. Butt, F. K. Muhamad, M. N. Ahmed, M. Tahir, S. A.
author_facet	Ahmed, R. Masuri, N. S. Ul Haq, B. Shaari, A. AlFaifi, S. Butt, F. K. Muhamad, M. N. Ahmed, M. Tahir, S. A.
author_sort	Ahmed, R.
title	Investigations of electronic and thermoelectric properties of half-Heusler alloys XMgN (X = Li, Na, K) by first-principles calculations
title_short	Investigations of electronic and thermoelectric properties of half-Heusler alloys XMgN (X = Li, Na, K) by first-principles calculations
title_full	Investigations of electronic and thermoelectric properties of half-Heusler alloys XMgN (X = Li, Na, K) by first-principles calculations
title_fullStr	Investigations of electronic and thermoelectric properties of half-Heusler alloys XMgN (X = Li, Na, K) by first-principles calculations
title_full_unstemmed	Investigations of electronic and thermoelectric properties of half-Heusler alloys XMgN (X = Li, Na, K) by first-principles calculations
title_sort	investigations of electronic and thermoelectric properties of half-heusler alloys xmgn (x = li, na, k) by first-principles calculations
publisher	Elsevier Ltd
publishDate	2017
url	http://eprints.utm.my/id/eprint/76916/ https://www.scopus.com/inward/record.uri?eid=2-s2.0-85030683807&doi=10.1016%2fj.matdes.2017.09.038&partnerID=40&md5=ec69b226d386575c20cd406622aa3195
_version_	1643657446684622848
score	13.244745

Investigations of electronic and thermoelectric properties of half-Heusler alloys XMgN (X = Li, Na, K) by first-principles calculations

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