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Comparison of Energy Transport in Atomically Thin-Layered Molybdenum Disulphide (MoS2) and Gallium Nitride (GaN)

Sumeer Khanna
Department of Materials Science & Engineering, University of Tennessee

This page shows visualizations of the trajectories of dynamics of energy transport in MoS2 at 300 deg. K.

III-V Nitrides are at the forefront of research today due to their good performance characteristics in high-power, high-frequency, optical, and optoelectronic applications. Gallium Nitride (GaN) is one of the most widely used wide band gap (WBG) materials, however, many power amplifiers (thin-film transistors or HEMT) and other high-power and high-frequency electronics and photonics are thermally limited (self-heating) by high thermal resistance of the region within 100 um of the electronic junction (near junction region). Atomically thin-layered MoS2 is a layered material, which is known to possess good electronic and optical properties, especially good thermoelectric properties. As a result, knowledge of transport properties of MoS2 is essential. Novel integration of 2-D materials to transistor (HEMT) could alleviate this self-heating problem. In this study, a Reduced Empirical Bond Order (REBO) - Lennard Jones (LJ) potential is applied to study the inter-atomic interaction energy in a thin layered Molybdenum Disulphide (MoS2). The atoms are equilibrated in the NVE ensemble at 300 K, which is followed by a data production in either NVT or Noose Hoover (NPT) ensemble. The simulations are performed at a timestep (delta t) of 4 fs. Subsequently, the potential energy (PE), kinetic energy (KE) and total energy (TE) are reported. Secondly, we perform MD simulation of GaN with a Stillinger Weber (SW) potential. Finally, we run a thermal transport simulation based on Equilibrium MD (EMD) and Green Kubo method for both MoS2 and GaN, and report a good match of simulated thermal conductivity values with experimentally and theoretically known values from literature.1

Interactive Structures

Color Legend:

  • white = Mo
  • light blue = S


1. K. Xu, A.J. Gabourie, A. Hashemi, Z. Fan, N. Wei, A.B. Faramani, H.P. Komsa, A.V. Krasheninnikov, E. Pop, and T.A. Nissila, "Thermal transport in MoS2 from molecular dynamics using different empirical potentials", J. Physical Review B, Vol. 99 (5), 054303, Feb. 2019, doi:

posted: April 2020.
updated: April 2020.