Thermoelectric Properties of Hexagonal M<sub>2</sub>C<sub>3</sub> (M = As, Sb, and Bi) Monolayers from First-Principles Calculations
Hexagonal M<sub>2</sub>C<sub>3</sub> compound is a new predicted functional material with desirable band gaps, a large optical absorption coefficient, and ultrahigh carrier mobility, implying its potential applications in photoelectricity and thermoelectric (TE) devices. Base...
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doaj-c275f9b20d174003a777f54b3a70b51b2020-11-24T21:49:07ZengMDPI AGNanomaterials2079-49912019-04-019459710.3390/nano9040597nano9040597Thermoelectric Properties of Hexagonal M<sub>2</sub>C<sub>3</sub> (M = As, Sb, and Bi) Monolayers from First-Principles CalculationsXue-Liang Zhu0Peng-Fei Liu1Guofeng Xie2Wu-Xing Zhou3Bao-Tian Wang4Gang Zhang5School of Physics and Optoelectronics, Xiangtan University, Hunan 411105, ChinaInstitute of High Energy Physics, Chinese Academy of Sciences (CAS), Beijing 100049, ChinaSchool of Physics and Optoelectronics, Xiangtan University, Hunan 411105, ChinaSchool of Materials Science and Engineering, Hunan University of Science and Technology, Xiangtan 411201, ChinaInstitute of High Energy Physics, Chinese Academy of Sciences (CAS), Beijing 100049, ChinaInstitute of High Performance Computing, Singapore 138632, SingaporeHexagonal M<sub>2</sub>C<sub>3</sub> compound is a new predicted functional material with desirable band gaps, a large optical absorption coefficient, and ultrahigh carrier mobility, implying its potential applications in photoelectricity and thermoelectric (TE) devices. Based on density-functional theory and Boltzmann transport equation, we systematically research the TE properties of M<sub>2</sub>C<sub>3</sub>. Results indicate that the Bi<sub>2</sub>C<sub>3</sub> possesses low phonon group velocity (~2.07 km/s), low optical modes (~2.12 THz), large Grüneisen parameters (~4.46), and short phonon relaxation time. Based on these intrinsic properties, heat transport ability will be immensely restrained and therefore lead to a low thermal conductivity (~4.31 W/mK) for the Bi<sub>2</sub>C<sub>3</sub> at 300 K. A twofold degeneracy is observed at conduction bands along Γ-M direction, which gives a high n-type electrical conductivity. Its low thermal conductivity and high Seebeck coefficient lead to an excellent TE response. The maximum thermoelectric figure of merit (ZT) of n-type can approach 1.41 for Bi<sub>2</sub>C<sub>3</sub>. This work shows a perspective for applications of TE and stimulate further experimental synthesis.https://www.mdpi.com/2079-4991/9/4/597M<sub>2</sub>C<sub>3</sub>thermal conductivitySeebeck coefficientthermoelectric figure of merit |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Xue-Liang Zhu Peng-Fei Liu Guofeng Xie Wu-Xing Zhou Bao-Tian Wang Gang Zhang |
spellingShingle |
Xue-Liang Zhu Peng-Fei Liu Guofeng Xie Wu-Xing Zhou Bao-Tian Wang Gang Zhang Thermoelectric Properties of Hexagonal M<sub>2</sub>C<sub>3</sub> (M = As, Sb, and Bi) Monolayers from First-Principles Calculations Nanomaterials M<sub>2</sub>C<sub>3</sub> thermal conductivity Seebeck coefficient thermoelectric figure of merit |
author_facet |
Xue-Liang Zhu Peng-Fei Liu Guofeng Xie Wu-Xing Zhou Bao-Tian Wang Gang Zhang |
author_sort |
Xue-Liang Zhu |
title |
Thermoelectric Properties of Hexagonal M<sub>2</sub>C<sub>3</sub> (M = As, Sb, and Bi) Monolayers from First-Principles Calculations |
title_short |
Thermoelectric Properties of Hexagonal M<sub>2</sub>C<sub>3</sub> (M = As, Sb, and Bi) Monolayers from First-Principles Calculations |
title_full |
Thermoelectric Properties of Hexagonal M<sub>2</sub>C<sub>3</sub> (M = As, Sb, and Bi) Monolayers from First-Principles Calculations |
title_fullStr |
Thermoelectric Properties of Hexagonal M<sub>2</sub>C<sub>3</sub> (M = As, Sb, and Bi) Monolayers from First-Principles Calculations |
title_full_unstemmed |
Thermoelectric Properties of Hexagonal M<sub>2</sub>C<sub>3</sub> (M = As, Sb, and Bi) Monolayers from First-Principles Calculations |
title_sort |
thermoelectric properties of hexagonal m<sub>2</sub>c<sub>3</sub> (m = as, sb, and bi) monolayers from first-principles calculations |
publisher |
MDPI AG |
series |
Nanomaterials |
issn |
2079-4991 |
publishDate |
2019-04-01 |
description |
Hexagonal M<sub>2</sub>C<sub>3</sub> compound is a new predicted functional material with desirable band gaps, a large optical absorption coefficient, and ultrahigh carrier mobility, implying its potential applications in photoelectricity and thermoelectric (TE) devices. Based on density-functional theory and Boltzmann transport equation, we systematically research the TE properties of M<sub>2</sub>C<sub>3</sub>. Results indicate that the Bi<sub>2</sub>C<sub>3</sub> possesses low phonon group velocity (~2.07 km/s), low optical modes (~2.12 THz), large Grüneisen parameters (~4.46), and short phonon relaxation time. Based on these intrinsic properties, heat transport ability will be immensely restrained and therefore lead to a low thermal conductivity (~4.31 W/mK) for the Bi<sub>2</sub>C<sub>3</sub> at 300 K. A twofold degeneracy is observed at conduction bands along Γ-M direction, which gives a high n-type electrical conductivity. Its low thermal conductivity and high Seebeck coefficient lead to an excellent TE response. The maximum thermoelectric figure of merit (ZT) of n-type can approach 1.41 for Bi<sub>2</sub>C<sub>3</sub>. This work shows a perspective for applications of TE and stimulate further experimental synthesis. |
topic |
M<sub>2</sub>C<sub>3</sub> thermal conductivity Seebeck coefficient thermoelectric figure of merit |
url |
https://www.mdpi.com/2079-4991/9/4/597 |
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