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Thermal Conductivities of PtX~2~ (X = S, Se, and Te) Monolayers: A Comprehensive Molecular Dynamics Study by Huasong Qin; Guoqiang Zhang; Kai Ren; Qing-Xiang Pei is a Materials Science article available to read on EtoBox.

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Thermal transport properties of PtX 2 (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 PX 2 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 PtX 2 . Moreover, the TCs of PtX 2 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 PtX 2 . The findings from this work are helpful for the thermal management of PtX 2 -based devices and the thermoelectrical applications of PtX 2 .

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Author

Huasong Qin; Guoqiang Zhang; Kai Ren; Qing-Xiang Pei

Publisher

American Chemical Society (ACS)

Published

2023

Language

EN

Field

Materials Science (Physical Sciences)