The Thermoelectric Properties of Monolayer MAs<sub>2</sub> (M = Ni, Pd and Pt) from First-Principles Calculations
The thermoelectric property of the monolayer MAs<sub>2</sub> (M = Ni, Pd and Pt) is predicted based on first principles calculations, while combining with the Boltzmann transport theory to confirm the influence of phonon and electricity transport property on the thermoelectric performanc...
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MDPI AG
2020-10-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/10/10/2043 |
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| author | Qiang-Lin Wei Heng-Yu Yang Yi-Yuan Wu Yi-Bao Liu Yu-Hong Li |
| author_facet | Qiang-Lin Wei Heng-Yu Yang Yi-Yuan Wu Yi-Bao Liu Yu-Hong Li |
| author_sort | Qiang-Lin Wei |
| collection | DOAJ |
| description | The thermoelectric property of the monolayer MAs<sub>2</sub> (M = Ni, Pd and Pt) is predicted based on first principles calculations, while combining with the Boltzmann transport theory to confirm the influence of phonon and electricity transport property on the thermoelectric performance. More specifically, on the basis of stable geometry structure, the lower lattice thermal conductivity of the monolayer NiAs<sub>2</sub>, PdAs<sub>2</sub> and PtAs<sub>2</sub> is obtained corresponding to 5.9, 2.9 and 3.6 W/mK. Furthermore, the results indicate that the monolayer MAs<sub>2</sub> have moderate direct bang-gap, in which the monolayer PdAs<sub>2</sub> can reach 0.8 eV. The Seebeck coefficient, power factor and thermoelectric figure of merit (ZT) were calculated at 300, 500 and 700 K by performing the Boltzmann transport equation and the relaxation time approximation. Among them, we can affirm that the monolayer PdAs<sub>2</sub> possesses the maximum ZT of about 2.1, which is derived from a very large power factor of 3.9 × 10<sup>11</sup> W/K<sup>2</sup>ms and lower thermal conductivity of 1.4 W/mK at 700 K. The monolayer MAs<sub>2</sub> can be a promising candidate for application at thermoelectric materials. |
| first_indexed | 2024-03-10T15:34:49Z |
| format | Article |
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| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-10T15:34:49Z |
| publishDate | 2020-10-01 |
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| series | Nanomaterials |
| spelling | doaj.art-b12fb76426cd420e919ddf91a8167d182023-11-20T17:20:39ZengMDPI AGNanomaterials2079-49912020-10-011010204310.3390/nano10102043The Thermoelectric Properties of Monolayer MAs<sub>2</sub> (M = Ni, Pd and Pt) from First-Principles CalculationsQiang-Lin Wei0Heng-Yu Yang1Yi-Yuan Wu2Yi-Bao Liu3Yu-Hong Li4School of Nuclear Science and Technology, Lanzhou University, Lanzhou 730000, ChinaSchool of Materials Science and Engineering, Hunan University of Science and Technology, Xiangtan 411201, ChinaEngineering Research Center of Nuclear Technology Application, Ministry of Education, East China University of Technology, Nanchang 330013, ChinaEngineering Research Center of Nuclear Technology Application, Ministry of Education, East China University of Technology, Nanchang 330013, ChinaSchool of Nuclear Science and Technology, Lanzhou University, Lanzhou 730000, ChinaThe thermoelectric property of the monolayer MAs<sub>2</sub> (M = Ni, Pd and Pt) is predicted based on first principles calculations, while combining with the Boltzmann transport theory to confirm the influence of phonon and electricity transport property on the thermoelectric performance. More specifically, on the basis of stable geometry structure, the lower lattice thermal conductivity of the monolayer NiAs<sub>2</sub>, PdAs<sub>2</sub> and PtAs<sub>2</sub> is obtained corresponding to 5.9, 2.9 and 3.6 W/mK. Furthermore, the results indicate that the monolayer MAs<sub>2</sub> have moderate direct bang-gap, in which the monolayer PdAs<sub>2</sub> can reach 0.8 eV. The Seebeck coefficient, power factor and thermoelectric figure of merit (ZT) were calculated at 300, 500 and 700 K by performing the Boltzmann transport equation and the relaxation time approximation. Among them, we can affirm that the monolayer PdAs<sub>2</sub> possesses the maximum ZT of about 2.1, which is derived from a very large power factor of 3.9 × 10<sup>11</sup> W/K<sup>2</sup>ms and lower thermal conductivity of 1.4 W/mK at 700 K. The monolayer MAs<sub>2</sub> can be a promising candidate for application at thermoelectric materials.https://www.mdpi.com/2079-4991/10/10/2043the thermoelectric propertythermal conductivitythermoelectric figure of merit |
| spellingShingle | Qiang-Lin Wei Heng-Yu Yang Yi-Yuan Wu Yi-Bao Liu Yu-Hong Li The Thermoelectric Properties of Monolayer MAs<sub>2</sub> (M = Ni, Pd and Pt) from First-Principles Calculations Nanomaterials the thermoelectric property thermal conductivity thermoelectric figure of merit |
| title | The Thermoelectric Properties of Monolayer MAs<sub>2</sub> (M = Ni, Pd and Pt) from First-Principles Calculations |
| title_full | The Thermoelectric Properties of Monolayer MAs<sub>2</sub> (M = Ni, Pd and Pt) from First-Principles Calculations |
| title_fullStr | The Thermoelectric Properties of Monolayer MAs<sub>2</sub> (M = Ni, Pd and Pt) from First-Principles Calculations |
| title_full_unstemmed | The Thermoelectric Properties of Monolayer MAs<sub>2</sub> (M = Ni, Pd and Pt) from First-Principles Calculations |
| title_short | The Thermoelectric Properties of Monolayer MAs<sub>2</sub> (M = Ni, Pd and Pt) from First-Principles Calculations |
| title_sort | thermoelectric properties of monolayer mas sub 2 sub m ni pd and pt from first principles calculations |
| topic | the thermoelectric property thermal conductivity thermoelectric figure of merit |
| url | https://www.mdpi.com/2079-4991/10/10/2043 |
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