Cargando…
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...
Autores principales: | , , , |
---|---|
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 |
_version_ | 1784810511317073920 |
---|---|
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. |
format | Online Article Text |
id | pubmed-9572028 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT fangwenyu excellentthermoelectricperformanceof2dcumn2msbbinsseatroomtemperature AT chenyue excellentthermoelectricperformanceof2dcumn2msbbinsseatroomtemperature AT kuangkuan excellentthermoelectricperformanceof2dcumn2msbbinsseatroomtemperature AT limingkai excellentthermoelectricperformanceof2dcumn2msbbinsseatroomtemperature |