[22p-C102-1~16] 22.1 Joint Session M "Phonon Engineering"

▼ [22p-C102-7] Thermal Conductivity Modulation of 2D Periodic MoS₂/MoSe₂ Arrayed Heterostructure

〇(P)An Meng¹, Shiomi Junichiro¹ (1.The University of Tokyo)

Keywords:2D materials, Phonon Transport, Molecular dynamics simulations

Recently, great efforts have been made on controlling thermal transport in terms of coherent phonons in the various periodic nanostructures¹. However, the intrinsic lattice difference between the constituent materials inevitably generates disorders at the interfaces, thus limiting the modulation of phonon transport. Herein, we investigate the thermal conductivity modulation and the phonon transport in a periodic MoS₂/MoSe₂ arrayed heterostructure with minimum lattice mismatching using non-equilibrium molecular dynamics (NEMD) simulation. The NEMD configuration is shown in Fig. 1. Some results are shown in Fig. 2. (1) It is found that the coherent phonon transport can be destroyed and rebuilt through adjusting the density of MoSe₂ nanodot arrays. The crossover from incoherent to coherent phonon transport is directly observed in atomic scale based on the spatial energy distribution and phonon dispersion. The size and temperature dependences of thermal conductivity of periodic MoS₂/MoSe₂ arrayed heterostructure are also discussed². (2) Both the isotope of embedded heterostructures and interfacial interaction can effectively reduce thermal conductivity of periodic arrayed heterostructure with different period lengths. Moreover, the flat phonon band of resonance feature in phonon dispersion were observed in low-frequency phonon range. The spatial energy distributions and eigen vector diagrams further demonstrate that the strong phonon localization and resonance branches synergistically impede phonon transport.