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
References
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.