Phonon Dominated Thermal Transport in Metallic Niobium Diselenide from First Principles Calculations
Niobium diselenide (NbSe<sub>2</sub>) 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<sub>2</sub>...
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MDPI AG
2023-01-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/13/2/315 |
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| author | René Contreras Diego Celentano Tengfei Luo Zeyu Liu J. O. Morales-Ferreiro |
| author_facet | René Contreras Diego Celentano Tengfei Luo Zeyu Liu J. O. Morales-Ferreiro |
| author_sort | René Contreras |
| collection | DOAJ |
| description | Niobium diselenide (NbSe<sub>2</sub>) 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<sub>2</sub> have been widely studied, the in-plane thermal transport property of NbSe<sub>2</sub>, 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<sub>2</sub> 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<sub>2</sub> in nanodevices where both electrical and thermal properties are critical, showing great potential for integrating monolayer NbSe<sub>2</sub> to thermoelectric devices. |
| first_indexed | 2024-03-09T11:33:02Z |
| format | Article |
| id | doaj.art-dcc37eeb70dc49488816a3d1a6f6deb5 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-09T11:33:02Z |
| publishDate | 2023-01-01 |
| publisher | MDPI AG |
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| spelling | doaj.art-dcc37eeb70dc49488816a3d1a6f6deb52023-11-30T23:48:11ZengMDPI AGNanomaterials2079-49912023-01-0113231510.3390/nano13020315Phonon Dominated Thermal Transport in Metallic Niobium Diselenide from First Principles CalculationsRené Contreras0Diego Celentano1Tengfei Luo2Zeyu Liu3J. O. Morales-Ferreiro4Facultad de Ingeniería, Departamento de Tecnologías Industriales, Universidad de Talca, Camino Los Niches Km 1, Curicó 3340000, ChileDepartamento de Ingeniería Mecánica y Metalúrgica, Centro de Investigación en Nanotecnología y Materiales Avanzados (CIEN-UC), Millennium Institute on Green Ammonia as Energy Vector (MIGA), Pontificia Universidad Católica de Chile, Av. Vicuña Mackenna 4860, Macúl, Santiago 8331150, ChileDepartment of Aerospace and Mechanical Engineering, University of Notre Dame, Notre Dame, IN 46556, USADepartment of Applied Physics, School of Physics and Electronics, Hunan University, Changsha 410082, ChinaFacultad de Ingeniería, Departamento de Tecnologías Industriales, Universidad de Talca, Camino Los Niches Km 1, Curicó 3340000, ChileNiobium diselenide (NbSe<sub>2</sub>) 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<sub>2</sub> have been widely studied, the in-plane thermal transport property of NbSe<sub>2</sub>, 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<sub>2</sub> 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<sub>2</sub> in nanodevices where both electrical and thermal properties are critical, showing great potential for integrating monolayer NbSe<sub>2</sub> to thermoelectric devices.https://www.mdpi.com/2079-4991/13/2/315thermal conductivityniobium diselenidefirst-principles simulationBoltzmann transport equationthermoelectric |
| spellingShingle | René Contreras Diego Celentano Tengfei Luo Zeyu Liu J. O. Morales-Ferreiro Phonon Dominated Thermal Transport in Metallic Niobium Diselenide from First Principles Calculations Nanomaterials thermal conductivity niobium diselenide first-principles simulation Boltzmann transport equation thermoelectric |
| 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 | thermal conductivity niobium diselenide first-principles simulation Boltzmann transport equation thermoelectric |
| url | https://www.mdpi.com/2079-4991/13/2/315 |
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