Abstract
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.
Highlights
The energy crisis has always been a problem that plagues the world, so countries around the world are committed to developing new and advanced renewable energy conversion technologies
The conversion efficiency between heat and electricity is usually determined by the thermoelectric figure of merit (ZT), ZT = S2σT/(κl + κe)
ZT depends on the Seebeck coefficient (S), absolute temperature (T), electrical conductivity (σ), thermal conductivity, and electrical conductivity [3,4]
Summary
The energy crisis has always been a problem that plagues the world, so countries around the world are committed to developing new and advanced renewable energy conversion technologies. A good TE material should have both low thermal conductivity and high Seebeck coefficient. Several commonly used methods to improve ZT are mainly to optimize the electrical transport performance through belt structure engineering [5,6], and/or to suppress the thermal conductivity of materials through low-dimensional technology [7,8].
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