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Excellent Thermoelectric Performance of 2D CuMN(2) (M = Sb, Bi; N = S, Se) at Room Temperature

2D copper-based semiconductors generally possess low lattice thermal conductivity due to their strong anharmonic scattering and quantum confinement effect, making them promising candidate materials in the field of high-performance thermoelectric devices. In this work, we proposed four 2D copper-base...

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Detalles Bibliográficos
Autores principales: Fang, Wenyu, Chen, Yue, Kuang, Kuan, Li, Mingkai
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9572028/
https://www.ncbi.nlm.nih.gov/pubmed/36234041
http://dx.doi.org/10.3390/ma15196700
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author Fang, Wenyu
Chen, Yue
Kuang, Kuan
Li, Mingkai
author_facet Fang, Wenyu
Chen, Yue
Kuang, Kuan
Li, Mingkai
author_sort Fang, Wenyu
collection PubMed
description 2D copper-based semiconductors generally possess low lattice thermal conductivity due to their strong anharmonic scattering and quantum confinement effect, making them promising candidate materials in the field of high-performance thermoelectric devices. In this work, we proposed four 2D copper-based materials, namely CuSbS(2), CuSbSe(2), CuBiS(2), and CuBiSe(2). Based on the framework of density functional theory and Boltzmann transport equation, we revealed that the monolayers possess high stability and narrow band gaps of 0.57~1.10 eV. Moreover, the high carrier mobilities (10(2)~10(3) cm(2)·V(−1)·s(−1)) of these monolayers lead to high conductivities (10(6)~10(7) Ω(−1)·m(−1)) and high-power factors (18.04~47.34 mW/mK(2)). Besides, as the strong phonon-phonon anharmonic scattering, the monolayers also show ultra-low lattice thermal conductivities of 0.23~3.30 W/mK at 300 K. As results show, all the monolayers for both p-type and n-type simultaneously show high thermoelectric figure of merit (ZT) of about 0.91~1.53 at room temperature.
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spelling pubmed-95720282022-10-17 Excellent Thermoelectric Performance of 2D CuMN(2) (M = Sb, Bi; N = S, Se) at Room Temperature Fang, Wenyu Chen, Yue Kuang, Kuan Li, Mingkai Materials (Basel) Article 2D copper-based semiconductors generally possess low lattice thermal conductivity due to their strong anharmonic scattering and quantum confinement effect, making them promising candidate materials in the field of high-performance thermoelectric devices. In this work, we proposed four 2D copper-based materials, namely CuSbS(2), CuSbSe(2), CuBiS(2), and CuBiSe(2). Based on the framework of density functional theory and Boltzmann transport equation, we revealed that the monolayers possess high stability and narrow band gaps of 0.57~1.10 eV. Moreover, the high carrier mobilities (10(2)~10(3) cm(2)·V(−1)·s(−1)) of these monolayers lead to high conductivities (10(6)~10(7) Ω(−1)·m(−1)) and high-power factors (18.04~47.34 mW/mK(2)). Besides, as the strong phonon-phonon anharmonic scattering, the monolayers also show ultra-low lattice thermal conductivities of 0.23~3.30 W/mK at 300 K. As results show, all the monolayers for both p-type and n-type simultaneously show high thermoelectric figure of merit (ZT) of about 0.91~1.53 at room temperature. MDPI 2022-09-27 /pmc/articles/PMC9572028/ /pubmed/36234041 http://dx.doi.org/10.3390/ma15196700 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
Fang, Wenyu
Chen, Yue
Kuang, Kuan
Li, Mingkai
Excellent Thermoelectric Performance of 2D CuMN(2) (M = Sb, Bi; N = S, Se) at Room Temperature
title Excellent Thermoelectric Performance of 2D CuMN(2) (M = Sb, Bi; N = S, Se) at Room Temperature
title_full Excellent Thermoelectric Performance of 2D CuMN(2) (M = Sb, Bi; N = S, Se) at Room Temperature
title_fullStr Excellent Thermoelectric Performance of 2D CuMN(2) (M = Sb, Bi; N = S, Se) at Room Temperature
title_full_unstemmed Excellent Thermoelectric Performance of 2D CuMN(2) (M = Sb, Bi; N = S, Se) at Room Temperature
title_short Excellent Thermoelectric Performance of 2D CuMN(2) (M = Sb, Bi; N = S, Se) at Room Temperature
title_sort excellent thermoelectric performance of 2d cumn(2) (m = sb, bi; n = s, se) at room temperature
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9572028/
https://www.ncbi.nlm.nih.gov/pubmed/36234041
http://dx.doi.org/10.3390/ma15196700
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