Thermal Conductivity of Silicon-Graphene Nanoribbon (SiGNR): An Equilibrium Molecular Dynamics (EMD) Simulation

Abstract:

Silicon-graphene nanoribbon (SiGNR), an allotrope of silicon carbide with sp² hybridization, gains interest nowadays in the world of two-dimensional materials. In this study, the thermal conductivity of SiGNR is investigated and compared to that of graphene nanoribbon (GNR) and silicene nanoribbon (SiNR). Molecular Dynamics using Tersoff potential through Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) using the Green-Kubo method is employed to predict the thermal conductivity of silicon-graphene materials with armchair chirality. The temperature is varied from 50 K, 77 K, 150 K, 300 K, 500 K, 700 K, 1000 K, 1200 K, and 1500 K with a fixed width of 10 nm and length of 50 nm. The length of the materials is also varied from 10 nm, 20 nm, 30 nm, 40 nm and 50 nm with a fixed temperature of 300 K. Our results show that the thermal conductivity of SiGNR is higher than that of GNR and is approximately 50% larger at room temperature, which may be attributed to the presence of Si atoms inducing larger flexural phonon density of states than in GNR and SiNR. Also, the thermal conductivity of SiGNR follows the same length-dependent behavior of GNR due to its long mean free path. This study presents new insights into the thermal properties of silicon-graphene which will be significant for nanoelectronic applications.

• Periodical: Advanced Materials Research (Volume 1105)
• Pages: 280-284
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.1105.280
• Online since: May 2015
• Authors: Cachey Girly G. Alipala*, Giovanni J. Paylaga, Naomi Tabudlong Paylaga, Rolando V. Bantaculo
• Keywords: Green-Kubo Method, LAMMPS, Molecular Dynamics, Silicon-Graphene, Tersoff Potential

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