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Open AccessArticle

The Thermoelectric Properties of Monolayer MAs2 (M = Ni, Pd and Pt) from First-Principles Calculations

by Qiang-Lin Wei 1,2,†, Heng-Yu Yang 3,†, Yi-Yuan Wu 2,*, Yi-Bao Liu 2 and Yu-Hong Li 1,*
School of Nuclear Science and Technology, Lanzhou University, Lanzhou 730000, China
Engineering Research Center of Nuclear Technology Application, Ministry of Education, East China University of Technology, Nanchang 330013, China
School of Materials Science and Engineering, Hunan University of Science and Technology, Xiangtan 411201, China
Authors to whom correspondence should be addressed.
These authors contributed equally to this work.
Nanomaterials 2020, 10(10), 2043;
Received: 1 September 2020 / Revised: 5 October 2020 / Accepted: 12 October 2020 / Published: 16 October 2020
(This article belongs to the Special Issue 2D Materials for Nanoelectronics)
The thermoelectric property of the monolayer MAs2 (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 NiAs2, PdAs2 and PtAs2 is obtained corresponding to 5.9, 2.9 and 3.6 W/mK. Furthermore, the results indicate that the monolayer MAs2 have moderate direct bang-gap, in which the monolayer PdAs2 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 PdAs2 possesses the maximum ZT of about 2.1, which is derived from a very large power factor of 3.9 × 1011 W/K2ms and lower thermal conductivity of 1.4 W/mK at 700 K. The monolayer MAs2 can be a promising candidate for application at thermoelectric materials. View Full-Text
Keywords: the thermoelectric property; thermal conductivity; thermoelectric figure of merit the thermoelectric property; thermal conductivity; thermoelectric figure of merit
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MDPI and ACS Style

Wei, Q.-L.; Yang, H.-Y.; Wu, Y.-Y.; Liu, Y.-B.; Li, Y.-H. The Thermoelectric Properties of Monolayer MAs2 (M = Ni, Pd and Pt) from First-Principles Calculations. Nanomaterials 2020, 10, 2043.

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