Staff View: Electronic and thermoelectric properties of the layered BaFAg Ch ( Ch = S, Se and Te): First-principles study

Electronic and thermoelectric properties of the layered BaFAg Ch ( Ch = S, Se and Te): First-principles study

By using the full potential linearized augmented plane wave (FP-LAPW) method, the electronic properties of the layered BaAgChF (Ch = S, Se, Te) were investigated. Both the standard GGA and the TB-mBJ potential were used to model the exchange-correlation potential. To evaluate the spin-orbit coupling...

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Main Authors:	Boudiaf, Khaouther, Bouhemadou, Abdelmadjid, Al-Douri, Yarub, Khenata, Rabah, Bin-Omran, Saad, Guechi, N.
Format:	Article
Published:	Elsevier 2018
Subjects:	Q Science (General) QC Physics
Online Access:	http://eprints.um.edu.my/22299/ https://doi.org/10.1016/j.jallcom.2018.05.142
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spelling	my.um.eprints.222992019-09-11T08:53:43Z http://eprints.um.edu.my/22299/ Electronic and thermoelectric properties of the layered BaFAg Ch ( Ch = S, Se and Te): First-principles study Boudiaf, Khaouther Bouhemadou, Abdelmadjid Al-Douri, Yarub Khenata, Rabah Bin-Omran, Saad Guechi, N. Q Science (General) QC Physics By using the full potential linearized augmented plane wave (FP-LAPW) method, the electronic properties of the layered BaAgChF (Ch = S, Se, Te) were investigated. Both the standard GGA and the TB-mBJ potential were used to model the exchange-correlation potential. To evaluate the spin-orbit coupling (SOC) effect, both the scalar relativistic and full relativistic calculations were performed. The SOC effect is found to be not negligible in the title compounds. The FP-LAPW band structure and the semi-classical Boltzmann transport theory were used to study the charge-carrier concentration and temperature dependences of the thermoelectric parameters, including Seebeck coefficient, electrical conductivity, thermal conductivity and figure of merit. Our results show that the values of the thermoelectric parameters of the p-type compounds are larger than that of the n-type ones. The optimal p-type doping concentrations and temperatures that yield the maximum values of the figure of merit of the title compounds were calculated. These are important parameters to guide experimental works. Elsevier 2018 Article PeerReviewed Boudiaf, Khaouther and Bouhemadou, Abdelmadjid and Al-Douri, Yarub and Khenata, Rabah and Bin-Omran, Saad and Guechi, N. (2018) Electronic and thermoelectric properties of the layered BaFAg Ch ( Ch = S, Se and Te): First-principles study. Journal of Alloys and Compounds, 759. pp. 32-43. ISSN 0925-8388 https://doi.org/10.1016/j.jallcom.2018.05.142 doi:10.1016/j.jallcom.2018.05.142
institution	Universiti Malaya
building	UM Library
collection	Institutional Repository
continent	Asia
country	Malaysia
content_provider	Universiti Malaya
content_source	UM Research Repository
url_provider	http://eprints.um.edu.my/
topic	Q Science (General) QC Physics
spellingShingle	Q Science (General) QC Physics Boudiaf, Khaouther Bouhemadou, Abdelmadjid Al-Douri, Yarub Khenata, Rabah Bin-Omran, Saad Guechi, N. Electronic and thermoelectric properties of the layered BaFAg Ch ( Ch = S, Se and Te): First-principles study
description	By using the full potential linearized augmented plane wave (FP-LAPW) method, the electronic properties of the layered BaAgChF (Ch = S, Se, Te) were investigated. Both the standard GGA and the TB-mBJ potential were used to model the exchange-correlation potential. To evaluate the spin-orbit coupling (SOC) effect, both the scalar relativistic and full relativistic calculations were performed. The SOC effect is found to be not negligible in the title compounds. The FP-LAPW band structure and the semi-classical Boltzmann transport theory were used to study the charge-carrier concentration and temperature dependences of the thermoelectric parameters, including Seebeck coefficient, electrical conductivity, thermal conductivity and figure of merit. Our results show that the values of the thermoelectric parameters of the p-type compounds are larger than that of the n-type ones. The optimal p-type doping concentrations and temperatures that yield the maximum values of the figure of merit of the title compounds were calculated. These are important parameters to guide experimental works.
format	Article
author	Boudiaf, Khaouther Bouhemadou, Abdelmadjid Al-Douri, Yarub Khenata, Rabah Bin-Omran, Saad Guechi, N.
author_facet	Boudiaf, Khaouther Bouhemadou, Abdelmadjid Al-Douri, Yarub Khenata, Rabah Bin-Omran, Saad Guechi, N.
author_sort	Boudiaf, Khaouther
title	Electronic and thermoelectric properties of the layered BaFAg Ch ( Ch = S, Se and Te): First-principles study
title_short	Electronic and thermoelectric properties of the layered BaFAg Ch ( Ch = S, Se and Te): First-principles study
title_full	Electronic and thermoelectric properties of the layered BaFAg Ch ( Ch = S, Se and Te): First-principles study
title_fullStr	Electronic and thermoelectric properties of the layered BaFAg Ch ( Ch = S, Se and Te): First-principles study
title_full_unstemmed	Electronic and thermoelectric properties of the layered BaFAg Ch ( Ch = S, Se and Te): First-principles study
title_sort	electronic and thermoelectric properties of the layered bafag ch ( ch = s, se and te): first-principles study
publisher	Elsevier
publishDate	2018
url	http://eprints.um.edu.my/22299/ https://doi.org/10.1016/j.jallcom.2018.05.142
_version_	1646210201408241664
score	13.211869

Electronic and thermoelectric properties of the layered BaFAg Ch ( Ch = S, Se and Te): First-principles study

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