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Phonon Dominated Thermal Transport in Metallic Niobium Diselenide from First Principles Calculations
Niobium diselenide (NbSe(2)) is a layered transition metal dichalcogenide material which possesses unique electrical and superconducting properties for future nanodevices. While the superconducting, electrical, and bulk thermal transport properties of NbSe(2) have been widely studied, the in-plane t...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9865647/ https://www.ncbi.nlm.nih.gov/pubmed/36678068 http://dx.doi.org/10.3390/nano13020315 |
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author | Contreras, René Celentano, Diego Luo, Tengfei Liu, Zeyu Morales-Ferreiro, J. O. |
author_facet | Contreras, René Celentano, Diego Luo, Tengfei Liu, Zeyu Morales-Ferreiro, J. O. |
author_sort | Contreras, René |
collection | PubMed |
description | Niobium diselenide (NbSe(2)) is a layered transition metal dichalcogenide material which possesses unique electrical and superconducting properties for future nanodevices. While the superconducting, electrical, and bulk thermal transport properties of NbSe(2) have been widely studied, the in-plane thermal transport property of NbSe(2), which is important for potential thermoelectric applications, has not been thoroughly investigated. In this report, we study the lattice in-plane thermal transport of 2D NbSe(2) by solving the phonon Boltzmann transport equation with the help of the first principles calculation. The thermal conductivity obtained at room temperature is 12.3 W/mK. A detailed analysis shows that the transverse acoustic phonon dominates the lattice thermal transport, and an anomalously small portion of electron contribution to the total thermal conductivity is observed for this metallic phase. The results agree well with experimental measurements and provide detailed mode-by-mode thermal conductivity contribution from different phonon modes. This study can provide useful information for integrating NbSe(2) in nanodevices where both electrical and thermal properties are critical, showing great potential for integrating monolayer NbSe(2) to thermoelectric devices. |
format | Online Article Text |
id | pubmed-9865647 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-98656472023-01-22 Phonon Dominated Thermal Transport in Metallic Niobium Diselenide from First Principles Calculations Contreras, René Celentano, Diego Luo, Tengfei Liu, Zeyu Morales-Ferreiro, J. O. Nanomaterials (Basel) Article Niobium diselenide (NbSe(2)) is a layered transition metal dichalcogenide material which possesses unique electrical and superconducting properties for future nanodevices. While the superconducting, electrical, and bulk thermal transport properties of NbSe(2) have been widely studied, the in-plane thermal transport property of NbSe(2), which is important for potential thermoelectric applications, has not been thoroughly investigated. In this report, we study the lattice in-plane thermal transport of 2D NbSe(2) by solving the phonon Boltzmann transport equation with the help of the first principles calculation. The thermal conductivity obtained at room temperature is 12.3 W/mK. A detailed analysis shows that the transverse acoustic phonon dominates the lattice thermal transport, and an anomalously small portion of electron contribution to the total thermal conductivity is observed for this metallic phase. The results agree well with experimental measurements and provide detailed mode-by-mode thermal conductivity contribution from different phonon modes. This study can provide useful information for integrating NbSe(2) in nanodevices where both electrical and thermal properties are critical, showing great potential for integrating monolayer NbSe(2) to thermoelectric devices. MDPI 2023-01-12 /pmc/articles/PMC9865647/ /pubmed/36678068 http://dx.doi.org/10.3390/nano13020315 Text en © 2023 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 Contreras, René Celentano, Diego Luo, Tengfei Liu, Zeyu Morales-Ferreiro, J. O. Phonon Dominated Thermal Transport in Metallic Niobium Diselenide from First Principles Calculations |
title | Phonon Dominated Thermal Transport in Metallic Niobium Diselenide from First Principles Calculations |
title_full | Phonon Dominated Thermal Transport in Metallic Niobium Diselenide from First Principles Calculations |
title_fullStr | Phonon Dominated Thermal Transport in Metallic Niobium Diselenide from First Principles Calculations |
title_full_unstemmed | Phonon Dominated Thermal Transport in Metallic Niobium Diselenide from First Principles Calculations |
title_short | Phonon Dominated Thermal Transport in Metallic Niobium Diselenide from First Principles Calculations |
title_sort | phonon dominated thermal transport in metallic niobium diselenide from first principles calculations |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9865647/ https://www.ncbi.nlm.nih.gov/pubmed/36678068 http://dx.doi.org/10.3390/nano13020315 |
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