| Summary: | 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.
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