First-principles study of lattice thermal conductivity of Td–WTe2
The structural and thermal properties of bulk Td–WTe _2 have been studied by using first-principles calculations based on the simple Klemens model and an iterative self-consistent method. Both methods show that lattice thermal conductivity is anisotropic, with the highest value in the (001) plane, a...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2016-01-01
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| Series: | New Journal of Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/1367-2630/18/3/033017 |
| _version_ | 1797751008129974272 |
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| author | Gang Liu Hong Yi Sun Jian Zhou Qing Fang Li Xian-Gang Wan |
| author_facet | Gang Liu Hong Yi Sun Jian Zhou Qing Fang Li Xian-Gang Wan |
| author_sort | Gang Liu |
| collection | DOAJ |
| description | The structural and thermal properties of bulk Td–WTe _2 have been studied by using first-principles calculations based on the simple Klemens model and an iterative self-consistent method. Both methods show that lattice thermal conductivity is anisotropic, with the highest value in the (001) plane, and lowest one along the c -axis at 300 K. The calculated average thermal conductivity of WTe _2 is in agreement with the experimental measurement. The size dependent thermal conductivity shows that nanostructuring of WTe _2 can possibly further decrease the lattice thermal conductivity, which can improve the thermoelectric efficiency. Such extremely low thermal conductivity, even much lower than WSe _2 , makes WTe _2 having many potential applications in thermal insulation and thermoelectric materials. |
| first_indexed | 2024-03-12T16:41:06Z |
| format | Article |
| id | doaj.art-05f075ac796949a9b881a54123525ac4 |
| institution | Directory Open Access Journal |
| issn | 1367-2630 |
| language | English |
| last_indexed | 2024-03-12T16:41:06Z |
| publishDate | 2016-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | New Journal of Physics |
| spelling | doaj.art-05f075ac796949a9b881a54123525ac42023-08-08T14:28:01ZengIOP PublishingNew Journal of Physics1367-26302016-01-0118303301710.1088/1367-2630/18/3/033017First-principles study of lattice thermal conductivity of Td–WTe2Gang Liu0Hong Yi Sun1Jian Zhou2Qing Fang Li3Xian-Gang Wan4National Laboratory of Solid State Microstructures, College of Physics, Nanjing University , Nanjing 210093, People’s Republic of China; School of Physics and Engineering, Henan University of Science and Technology , Luoyang 471023, People’s Republic of ChinaNational Laboratory of Solid State Microstructures, College of Physics, Nanjing University , Nanjing 210093, People’s Republic of ChinaNational Laboratory of Solid State Microstructures and Department of Materials Science and Engineering, Nanjing University , Nanjing 210093, People’s Republic of ChinaNational Laboratory of Solid State Microstructures, College of Physics, Nanjing University , Nanjing 210093, People’s Republic of China; Department of Physics, Nanjing University of Information Science & Technology , Nanjing 210044, People’s Republic of ChinaNational Laboratory of Solid State Microstructures, College of Physics, Nanjing University , Nanjing 210093, People’s Republic of China; Collaborative Innovation Center of Advanced Microstructures, Nanjing University , Nanjing 210093, People’s Republic of China; Shanghai Key Laboratory of High Temperature Superconductors, and International Centre for Quantum and Molecular Structures, Shanghai University , Shanghai 200444, People’s Republic of ChinaThe structural and thermal properties of bulk Td–WTe _2 have been studied by using first-principles calculations based on the simple Klemens model and an iterative self-consistent method. Both methods show that lattice thermal conductivity is anisotropic, with the highest value in the (001) plane, and lowest one along the c -axis at 300 K. The calculated average thermal conductivity of WTe _2 is in agreement with the experimental measurement. The size dependent thermal conductivity shows that nanostructuring of WTe _2 can possibly further decrease the lattice thermal conductivity, which can improve the thermoelectric efficiency. Such extremely low thermal conductivity, even much lower than WSe _2 , makes WTe _2 having many potential applications in thermal insulation and thermoelectric materials.https://doi.org/10.1088/1367-2630/18/3/033017WTe2lattice thermal conductivityanisotropy |
| spellingShingle | Gang Liu Hong Yi Sun Jian Zhou Qing Fang Li Xian-Gang Wan First-principles study of lattice thermal conductivity of Td–WTe2 New Journal of Physics WTe2 lattice thermal conductivity anisotropy |
| title | First-principles study of lattice thermal conductivity of Td–WTe2 |
| title_full | First-principles study of lattice thermal conductivity of Td–WTe2 |
| title_fullStr | First-principles study of lattice thermal conductivity of Td–WTe2 |
| title_full_unstemmed | First-principles study of lattice thermal conductivity of Td–WTe2 |
| title_short | First-principles study of lattice thermal conductivity of Td–WTe2 |
| title_sort | first principles study of lattice thermal conductivity of td wte2 |
| topic | WTe2 lattice thermal conductivity anisotropy |
| url | https://doi.org/10.1088/1367-2630/18/3/033017 |
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