Investigate the effect of temperature, length, width, and thickness of substrate on thermal conductivity of graphene copper nanocomposites

Abstract

The novel thermal conductivity of graphene-copper (GN/Cu) nanocomposites, which include thermal transport of phonons and electrons, has attracted tremendous attention for the development of next-generation nanoelectronic and optoelectronic device applications. To study the effect of temperature, length, width, and substrate thickness on thermal conductivity, Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) software has been taken to perform molecular dynamics (MD) simulation. The Green Kubo methods with Embedded Atom Method (EAM), Reactive Empirical Bond Order (REBO), andLenard-Jones (L-J) potentials were used to analyze interactions of atoms. First of all, the thermal conductivity of copper and graphene at 300k temperature has been observed. The thermal conductivity of (GN, GN/Cu (10 0), GN/Cu (110), and GN/Cu (111)) was observed by a wide range of temperature (300K to 1000K). Thermal conductivities of GN, GN/Cu (1 0 0), GN/Cu (1 1 0) and GN/Cu (1 1 1) at 300k were obtained as 1500 Wm-1K -1 ,1204Wm-1K -1 ,1005 Wm -1K -1 ,897 Wm -1K -1 respectively. It was witnessed that the thermal conductivity of GN/Cu (1 0 0), GN/Cu (1 1 0), and GN/Cu (1 1 1) decreased by 80.26%, 67%, 59.8% as compared to graphene by changing temperature. It was also observed that thermal conductivity of GN/Cu (1 0 0), GN/Cu (1 1 0), and GN/Cu (1 1 1) decreased by 231.30%, 221.01%, 231.26% with the change in thickness of the substrate. It was calculated that thermal conductivity of GN/Cu (1 0 0), GN/Cu (1 1 0), GN/Cu (1 1 1) increased by 290.7%, 323.98%, 523.1% within length variation from 7nm to 11.0nm.It was also calculated that thermal conductivity of GN/Cu (1 0 0), GN/Cu (1 1 0), GN/Cu (1 1 1) increased by 290.7%, 323.98%, 523.1% within width variation from 0.8 nm to 2.0 nm. Finally, it was concluded that thermal conductivity increased with the increase of length as well as width. It was investigated that the above-mentioned parameters significantly improve the thermal conductivity of GN/Cu (111), which is beneficial for high-performance nanoelectronic and optoelectronic devices include solar cells.