Thermal transport characteristics of two-dimensional t-PdTe2 and its Janus structures

Abstract

Recently, monolayer hexagonal PdTe2 (t-PdTe2) has increasingly promised a great potential in both thermoelectric and thermal management application due to its high Seebeck coefficient and intrinsic large band gap. Here, we investigate the thermal conductivity of monolayer t-PdTe2 and its Janus structures utilizing nonequilibrium molecular dynamics simulations (NEMD). The dimensional parameters and temperature dependence of their thermal conductivities are discussed and simulations results indicate that the thermal conductivity of t-PdTe2 increase with the increasing length, while decrease with the increasing layers due to the existence of van der Waals force between layers. Interestingly, it was found that the lowest thermal conductivity of Janus structure is attributed to the large phonon scattering from mass disorders and the breakdown of inversion symmetry compared with pristine one. Moreover, the effect of temperature on the thermal conductivity of t-PdTe2 and its Janus structures are discussed. Our study is beneficial for thermal management of nanodevices and optimizing the thermoelectric properties of t-PdTe2 based materials.