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

Md Sherajul Islam,Akihiro Hashimoto,A S M Jannatul Islam,Naim Ferdous,Arnab Saha,Jeongwon Park,Orin Mahamud

doi:10.1063/1.5131296

Abstract

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 × 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.

Highlights

In order to achieve superior device performance, the modern electronics industry is experiencing significant miniaturization of transistors which leads to high power densification.[1]
Aiming to solve the heat dissipation problem of 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
To investigate the temperature dependence on the thermal conductivity of SiCNRs, we varied the temperature from 100 K to 800 K, while the dimension of the SiCNR was taken as 10 nm × 3 nm

Summary

INTRODUCTION

In order to achieve superior device performance, the modern electronics industry is experiencing significant miniaturization of transistors which leads to high power densification.[1] this causes an enormous increase in heat current inside the device, which results in the decrease of device lifetime.[2] in order to sustain the optimal functioning temperature within the device, rapid and more effectual heat dissipation is becoming substantially critical in nanoelectronic packaging In this respect, the analysis of novel nanostructured materials with extraordinary thermal properties is highly relevant. The EMD approach with the GK method removes the limitations of the size effect of NEMD and computes the thermal conductivity along all directions by using the total thermal conductivity tensor in conjunction with some additional constraints like the heat current auto-correlation function (HCACF).[34] Considering these facts, we employed EMD simulation to model the thermal conductivity of SiCNRs. The HCACF of the statistical GK method[29,30] is based on the linear response theorem[31] wherein the thermal conductivity (κ) is calculated using the following equation: κ

V KB T 2

RESULTS AND DISCUSSION

CONCLUSION