Abstract
Recently, the two-dimensional (2D) VIII-VIA transition metal chalcogenides (TMCs) hexagonal MX2 and orthorhombic M2X3 (M = Ni, Pd; X = S, Se and Te) have been found efficiency as water splitting photocatalysts, and the mechanical, electronic and optical properties have been extensively studied, however, there is a lack of holistic research and comparison of their thermal transport properties. Based on the first-principles calculations, Boltzmann transport theory and semiclassical analysis, we studied the lattice thermal conductivity κL, phonon group velocity and phonon relaxation time of H-MX2 and O-M2X3 then found the ultra-low lattice thermal conductivity of H-NiSe2 and H-PdTe2, in view of this, we calculated their figure of merit ZT and got values of 1.08 and 0.61 at a temperature of 700 K of H-PdTe2 and H-NiSe2, respectively. A series of studies not only revealed the thermal transport characteristics of H-MX2 and O-M2X3 but also unearthed the potential thermoelectric properties of H-PdTe2 and H-NiSe2.
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