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Open AccessArticle

Thermoelectric Properties of Hexagonal M2C3 (M = As, Sb, and Bi) Monolayers from First-Principles Calculations

1
School of Physics and Optoelectronics, Xiangtan University, Hunan 411105, China
2
Institute of High Energy Physics, Chinese Academy of Sciences (CAS), Beijing 100049, China
3
School of Materials Science and Engineering, Hunan University of Science and Technology, Xiangtan 411201, China
4
Hunan Provincial Key Laboratory of Advanced Materials for New Energy Storage and Conversion, Xiangtan 411201, China
5
Institute of High Performance Computing, Singapore 138632, Singapore
*
Authors to whom correspondence should be addressed.
Nanomaterials 2019, 9(4), 597; https://doi.org/10.3390/nano9040597
Received: 20 March 2019 / Revised: 1 April 2019 / Accepted: 5 April 2019 / Published: 11 April 2019
(This article belongs to the Special Issue Nanostructured Materials for Thermoelectrics)
Hexagonal M2C3 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 M2C3. Results indicate that the Bi2C3 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 Bi2C3 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 Bi2C3. This work shows a perspective for applications of TE and stimulate further experimental synthesis. View Full-Text
Keywords: M2C3; thermal conductivity; Seebeck coefficient; thermoelectric figure of merit M2C3; thermal conductivity; Seebeck coefficient; thermoelectric figure of merit
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MDPI and ACS Style

Zhu, X.-L.; Liu, P.-F.; Xie, G.; Zhou, W.-X.; Wang, B.-T.; Zhang, G. Thermoelectric Properties of Hexagonal M2C3 (M = As, Sb, and Bi) Monolayers from First-Principles Calculations. Nanomaterials 2019, 9, 597. https://doi.org/10.3390/nano9040597

AMA Style

Zhu X-L, Liu P-F, Xie G, Zhou W-X, Wang B-T, Zhang G. Thermoelectric Properties of Hexagonal M2C3 (M = As, Sb, and Bi) Monolayers from First-Principles Calculations. Nanomaterials. 2019; 9(4):597. https://doi.org/10.3390/nano9040597

Chicago/Turabian Style

Zhu, Xue-Liang; Liu, Peng-Fei; Xie, Guofeng; Zhou, Wu-Xing; Wang, Bao-Tian; Zhang, Gang. 2019. "Thermoelectric Properties of Hexagonal M2C3 (M = As, Sb, and Bi) Monolayers from First-Principles Calculations" Nanomaterials 9, no. 4: 597. https://doi.org/10.3390/nano9040597

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