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Monolayer SnI(2): An Excellent p-Type Thermoelectric Material with Ultralow Lattice Thermal Conductivity

Using density functional theory and semiclassical Boltzmann transport equation, the lattice thermal conductivity and electronic transport performance of monolayer SnI(2) were systematically investigated. The results show that its room temperature lattice thermal conductivities along the zigzag and a...

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Autores principales: Xie, Qing-Yu, Liu, Peng-Fei, Ma, Jiang-Jiang, Kuang, Fang-Guang, Zhang, Kai-Wang, Wang, Bao-Tian
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9101867/
https://www.ncbi.nlm.nih.gov/pubmed/35591480
http://dx.doi.org/10.3390/ma15093147
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author Xie, Qing-Yu
Liu, Peng-Fei
Ma, Jiang-Jiang
Kuang, Fang-Guang
Zhang, Kai-Wang
Wang, Bao-Tian
author_facet Xie, Qing-Yu
Liu, Peng-Fei
Ma, Jiang-Jiang
Kuang, Fang-Guang
Zhang, Kai-Wang
Wang, Bao-Tian
author_sort Xie, Qing-Yu
collection PubMed
description Using density functional theory and semiclassical Boltzmann transport equation, the lattice thermal conductivity and electronic transport performance of monolayer SnI(2) were systematically investigated. The results show that its room temperature lattice thermal conductivities along the zigzag and armchair directions are as low as 0.33 and 0.19 W/mK, respectively. This is attributed to the strong anharmonicity, softened acoustic modes, and weak bonding interactions. Such values of the lattice thermal conductivity are lower than those of other famous two-dimensional thermoelectric materials such as MoO(3), SnSe, and KAgSe. The two quasi-degenerate band valleys for the valence band maximum make it a p-type thermoelectric material. Due to its ultralow lattice thermal conductivities, coupled with an ultrahigh Seebeck coefficient, monolayer SnI(2) possesses an ultrahigh figure of merits at 800 K, approaching 4.01 and 3.34 along the armchair and zigzag directions, respectively. The results indicate that monolayer SnI(2) is a promising low-dimensional thermoelectric system, and would stimulate further theoretical and experimental investigations of metal halides as thermoelectric materials.
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spelling pubmed-91018672022-05-14 Monolayer SnI(2): An Excellent p-Type Thermoelectric Material with Ultralow Lattice Thermal Conductivity Xie, Qing-Yu Liu, Peng-Fei Ma, Jiang-Jiang Kuang, Fang-Guang Zhang, Kai-Wang Wang, Bao-Tian Materials (Basel) Article Using density functional theory and semiclassical Boltzmann transport equation, the lattice thermal conductivity and electronic transport performance of monolayer SnI(2) were systematically investigated. The results show that its room temperature lattice thermal conductivities along the zigzag and armchair directions are as low as 0.33 and 0.19 W/mK, respectively. This is attributed to the strong anharmonicity, softened acoustic modes, and weak bonding interactions. Such values of the lattice thermal conductivity are lower than those of other famous two-dimensional thermoelectric materials such as MoO(3), SnSe, and KAgSe. The two quasi-degenerate band valleys for the valence band maximum make it a p-type thermoelectric material. Due to its ultralow lattice thermal conductivities, coupled with an ultrahigh Seebeck coefficient, monolayer SnI(2) possesses an ultrahigh figure of merits at 800 K, approaching 4.01 and 3.34 along the armchair and zigzag directions, respectively. The results indicate that monolayer SnI(2) is a promising low-dimensional thermoelectric system, and would stimulate further theoretical and experimental investigations of metal halides as thermoelectric materials. MDPI 2022-04-26 /pmc/articles/PMC9101867/ /pubmed/35591480 http://dx.doi.org/10.3390/ma15093147 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Xie, Qing-Yu
Liu, Peng-Fei
Ma, Jiang-Jiang
Kuang, Fang-Guang
Zhang, Kai-Wang
Wang, Bao-Tian
Monolayer SnI(2): An Excellent p-Type Thermoelectric Material with Ultralow Lattice Thermal Conductivity
title Monolayer SnI(2): An Excellent p-Type Thermoelectric Material with Ultralow Lattice Thermal Conductivity
title_full Monolayer SnI(2): An Excellent p-Type Thermoelectric Material with Ultralow Lattice Thermal Conductivity
title_fullStr Monolayer SnI(2): An Excellent p-Type Thermoelectric Material with Ultralow Lattice Thermal Conductivity
title_full_unstemmed Monolayer SnI(2): An Excellent p-Type Thermoelectric Material with Ultralow Lattice Thermal Conductivity
title_short Monolayer SnI(2): An Excellent p-Type Thermoelectric Material with Ultralow Lattice Thermal Conductivity
title_sort monolayer sni(2): an excellent p-type thermoelectric material with ultralow lattice thermal conductivity
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9101867/
https://www.ncbi.nlm.nih.gov/pubmed/35591480
http://dx.doi.org/10.3390/ma15093147
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