Excellent Room-Temperature Thermoelectricity of 2D GeP<sub>3</sub>: Mexican-Hat-Shaped Band Dispersion and Ultralow Lattice Thermal Conductivity

Although some atomically thin 2D semiconductors have been found to possess good thermoelectric performance due to the quantum confinement effect, most of their behaviors occur at a higher temperature. Searching for promising thermoelectric materials at room temperature is meaningful and challenging....

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Autores principales:	Cong Wang, Zhiyuan Xu, Ke Xu, Guoying Gao
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	thermoelectricity power factor lattice thermal conductivity GeP<sub>3</sub> monolayer first-principles Boltzmann transport Organic chemistry QD241-441
Acceso en línea:	https://doaj.org/article/13610901afaf4eb1b0d1803f34636745
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spelling	oai:doaj.org-article:13610901afaf4eb1b0d1803f346367452021-11-11T18:24:19ZExcellent Room-Temperature Thermoelectricity of 2D GeP<sub>3</sub>: Mexican-Hat-Shaped Band Dispersion and Ultralow Lattice Thermal Conductivity10.3390/molecules262163761420-3049https://doaj.org/article/13610901afaf4eb1b0d1803f346367452021-10-01T00:00:00Zhttps://www.mdpi.com/1420-3049/26/21/6376https://doaj.org/toc/1420-3049Although some atomically thin 2D semiconductors have been found to possess good thermoelectric performance due to the quantum confinement effect, most of their behaviors occur at a higher temperature. Searching for promising thermoelectric materials at room temperature is meaningful and challenging. Inspired by the finding of moderate band gap and high carrier mobility in monolayer GeP<sub>3,</sub> we investigated the thermoelectric properties by using semi-classical Boltzmann transport theory and first-principles calculations. The results show that the room-temperature lattice thermal conductivity of monolayer GeP<sub>3</sub> is only 0.43 Wm<sup>−1</sup>K<sup>−1</sup> because of the low group velocity and the strong anharmonic phonon scattering resulting from the disordered phonon vibrations with out-of-plane and in-plane directions. Simultaneously, the Mexican-hat-shaped dispersion and the orbital degeneracy of the valence bands result in a large <i>p</i>-type power factor. Combining this superior power factor with the ultralow lattice thermal conductivity, a high <i>p</i>-type thermoelectric figure of merit of 3.33 is achieved with a moderate carrier concentration at 300 K. The present work highlights the potential applications of 2D GeP<sub>3</sub> as an excellent room-temperature thermoelectric material.Cong WangZhiyuan XuKe XuGuoying GaoMDPI AGarticlethermoelectricitypower factorlattice thermal conductivityGeP<sub>3</sub> monolayerfirst-principlesBoltzmann transportOrganic chemistryQD241-441ENMolecules, Vol 26, Iss 6376, p 6376 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	thermoelectricity power factor lattice thermal conductivity GeP<sub>3</sub> monolayer first-principles Boltzmann transport Organic chemistry QD241-441
spellingShingle	thermoelectricity power factor lattice thermal conductivity GeP<sub>3</sub> monolayer first-principles Boltzmann transport Organic chemistry QD241-441 Cong Wang Zhiyuan Xu Ke Xu Guoying Gao Excellent Room-Temperature Thermoelectricity of 2D GeP<sub>3</sub>: Mexican-Hat-Shaped Band Dispersion and Ultralow Lattice Thermal Conductivity
description	Although some atomically thin 2D semiconductors have been found to possess good thermoelectric performance due to the quantum confinement effect, most of their behaviors occur at a higher temperature. Searching for promising thermoelectric materials at room temperature is meaningful and challenging. Inspired by the finding of moderate band gap and high carrier mobility in monolayer GeP<sub>3,</sub> we investigated the thermoelectric properties by using semi-classical Boltzmann transport theory and first-principles calculations. The results show that the room-temperature lattice thermal conductivity of monolayer GeP<sub>3</sub> is only 0.43 Wm<sup>−1</sup>K<sup>−1</sup> because of the low group velocity and the strong anharmonic phonon scattering resulting from the disordered phonon vibrations with out-of-plane and in-plane directions. Simultaneously, the Mexican-hat-shaped dispersion and the orbital degeneracy of the valence bands result in a large <i>p</i>-type power factor. Combining this superior power factor with the ultralow lattice thermal conductivity, a high <i>p</i>-type thermoelectric figure of merit of 3.33 is achieved with a moderate carrier concentration at 300 K. The present work highlights the potential applications of 2D GeP<sub>3</sub> as an excellent room-temperature thermoelectric material.
format	article
author	Cong Wang Zhiyuan Xu Ke Xu Guoying Gao
author_facet	Cong Wang Zhiyuan Xu Ke Xu Guoying Gao
author_sort	Cong Wang
title	Excellent Room-Temperature Thermoelectricity of 2D GeP<sub>3</sub>: Mexican-Hat-Shaped Band Dispersion and Ultralow Lattice Thermal Conductivity
title_short	Excellent Room-Temperature Thermoelectricity of 2D GeP<sub>3</sub>: Mexican-Hat-Shaped Band Dispersion and Ultralow Lattice Thermal Conductivity
title_full	Excellent Room-Temperature Thermoelectricity of 2D GeP<sub>3</sub>: Mexican-Hat-Shaped Band Dispersion and Ultralow Lattice Thermal Conductivity
title_fullStr	Excellent Room-Temperature Thermoelectricity of 2D GeP<sub>3</sub>: Mexican-Hat-Shaped Band Dispersion and Ultralow Lattice Thermal Conductivity
title_full_unstemmed	Excellent Room-Temperature Thermoelectricity of 2D GeP<sub>3</sub>: Mexican-Hat-Shaped Band Dispersion and Ultralow Lattice Thermal Conductivity
title_sort	excellent room-temperature thermoelectricity of 2d gep<sub>3</sub>: mexican-hat-shaped band dispersion and ultralow lattice thermal conductivity
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/13610901afaf4eb1b0d1803f34636745
work_keys_str_mv	AT congwang excellentroomtemperaturethermoelectricityof2dgepsub3submexicanhatshapedbanddispersionandultralowlatticethermalconductivity AT zhiyuanxu excellentroomtemperaturethermoelectricityof2dgepsub3submexicanhatshapedbanddispersionandultralowlatticethermalconductivity AT kexu excellentroomtemperaturethermoelectricityof2dgepsub3submexicanhatshapedbanddispersionandultralowlatticethermalconductivity AT guoyinggao excellentroomtemperaturethermoelectricityof2dgepsub3submexicanhatshapedbanddispersionandultralowlatticethermalconductivity
_version_	1718431807188238336

Excellent Room-Temperature Thermoelectricity of 2D GeP<sub>3</sub>: Mexican-Hat-Shaped Band Dispersion and Ultralow Lattice Thermal Conductivity

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