Thermal Conductivities of PtX2 (X = S, Se, and Te) Monolayers: A Comprehensive Molecular Dynamics Study

HS Qin and GQ Zhang and K Ren and QX Pei, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 8411-8417 (2023).

DOI: 10.1021/acs.jpcc.3c02396

Thermal transport properties of PtX2 (X = S, Se, and Te) monolayers under different sample lengths, temperatures, vacancy densities, and tensile strains are investigated by using reverse nonequilibrium molecular dynamics simulations. It is found that the thermal conductivities (TCs) of PX2 show an isotropic behavior along the two in- plane directions due to the high lattice symmetry. Besides, the TCs increase with the increase of sample length, exhibiting an obvious size dependence. In addition, an increase of either the temperature or the tensile strain leads to a strong reduction in the TCs of PtX2. Moreover, the TCs of PtX2 are found to be very sensitive to the presence of defects in the structures, showing a rapid decrease with the increase of vacancy density, especially at small defect densities. The underlying mechanisms for the reduction of the TCs are also analyzed by the calculations of the atomic heat flux distribution and vibrational density of states in PtX2. The findings from this work are helpful for the thermal management of PtX2-based devices and the thermoelectrical applications of PtX2.

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