Molecular dynamics study of thermal transport in single-layer silicon carbide nanoribbons

MS Islam and ASMJ Islam and O Mahamud and A Saha and N Ferdous and J Park and A Hashimoto, AIP ADVANCES, 10, 015117 (2020).

DOI: 10.1063/1.5131296

Aiming to solve the heat dissipation problem of next generation energy- efficient nanoelectronics, we have explored the thermal transport behavior of monolayer silicon carbide nanoribbons (SiCNRs) using equilibrium molecular dynamics simulation based on Green-Kubo formalism. Our comprehensive analysis includes the calculation of thermal conductivity both for armchair and zigzag edged SiCNRs as a function of temperature, ribbon width, and length. At a temperature of 300 K, the thermal conductivity of 10 nm x 3 nm SiCNRs is found to be 23.92 +/- 4.01 W/m K and 26.26 +/- 4.18 W/m K for the armchair and zigzag direction, respectively. With the increase in temperature and length, a decreasing behavior of the thermal conductivity is observed for both directions of the SiCNRs, while the thermal conductivity increases with the increase in the ribbon width. Besides, to explain the size-dependent thermal transport phenomena, the acoustic phonon density of states is calculated using velocity autocorrelation of atoms. The variation of different low-frequency phonon modes validates the explored thermal conductivity at varying widths and lengths. These results would provide insight into and inspiration to design next-generation nanoelectronics with enhanced thermal efficiency using novel SiCNRs. (c) 2020 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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