Thermoelectric and phonon transport properties of two-dimensional IV–VI compounds

Abstract We explore the thermoelectric and phonon transport properties of two-dimensional monochalcogenides (SnSe, SnS, GeSe, and GeS) using density functional theory combined with Boltzmann transport theory. We studied the electronic structures, Seebeck coefficients, electrical conductivities, latt...

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Autores principales:	Aamir Shafique, Young-Han Shin
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/97c3a282e00346de80adfde8a061e989
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spelling	oai:doaj.org-article:97c3a282e00346de80adfde8a061e9892021-12-02T11:52:37ZThermoelectric and phonon transport properties of two-dimensional IV–VI compounds10.1038/s41598-017-00598-72045-2322https://doaj.org/article/97c3a282e00346de80adfde8a061e9892017-03-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-00598-7https://doaj.org/toc/2045-2322Abstract We explore the thermoelectric and phonon transport properties of two-dimensional monochalcogenides (SnSe, SnS, GeSe, and GeS) using density functional theory combined with Boltzmann transport theory. We studied the electronic structures, Seebeck coefficients, electrical conductivities, lattice thermal conductivities, and figures of merit of these two-dimensional materials, which showed that the thermoelectric performance of monolayer of these compounds is improved in comparison compared to their bulk phases. High figures of merit (ZT) are predicted for SnSe (ZT = 2.63, 2.46), SnS (ZT = 1.75, 1.88), GeSe (ZT = 1.99, 1.73), and GeS (ZT = 1.85, 1.29) at 700 K along armchair and zigzag directions, respectively. Phonon dispersion calculations confirm the dynamical stability of these compounds. The calculated lattice thermal conductivities are low while the electrical conductivities and Seebeck coefficients are high. Thus, the properties of the monolayers show high potential toward thermoelectric applications.Aamir ShafiqueYoung-Han ShinNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-10 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Aamir Shafique Young-Han Shin Thermoelectric and phonon transport properties of two-dimensional IV–VI compounds
description	Abstract We explore the thermoelectric and phonon transport properties of two-dimensional monochalcogenides (SnSe, SnS, GeSe, and GeS) using density functional theory combined with Boltzmann transport theory. We studied the electronic structures, Seebeck coefficients, electrical conductivities, lattice thermal conductivities, and figures of merit of these two-dimensional materials, which showed that the thermoelectric performance of monolayer of these compounds is improved in comparison compared to their bulk phases. High figures of merit (ZT) are predicted for SnSe (ZT = 2.63, 2.46), SnS (ZT = 1.75, 1.88), GeSe (ZT = 1.99, 1.73), and GeS (ZT = 1.85, 1.29) at 700 K along armchair and zigzag directions, respectively. Phonon dispersion calculations confirm the dynamical stability of these compounds. The calculated lattice thermal conductivities are low while the electrical conductivities and Seebeck coefficients are high. Thus, the properties of the monolayers show high potential toward thermoelectric applications.
format	article
author	Aamir Shafique Young-Han Shin
author_facet	Aamir Shafique Young-Han Shin
author_sort	Aamir Shafique
title	Thermoelectric and phonon transport properties of two-dimensional IV–VI compounds
title_short	Thermoelectric and phonon transport properties of two-dimensional IV–VI compounds
title_full	Thermoelectric and phonon transport properties of two-dimensional IV–VI compounds
title_fullStr	Thermoelectric and phonon transport properties of two-dimensional IV–VI compounds
title_full_unstemmed	Thermoelectric and phonon transport properties of two-dimensional IV–VI compounds
title_sort	thermoelectric and phonon transport properties of two-dimensional iv–vi compounds
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/97c3a282e00346de80adfde8a061e989
work_keys_str_mv	AT aamirshafique thermoelectricandphonontransportpropertiesoftwodimensionalivvicompounds AT younghanshin thermoelectricandphonontransportpropertiesoftwodimensionalivvicompounds
_version_	1718394998426173440

Thermoelectric and phonon transport properties of two-dimensional IV–VI compounds

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