Thermal resistance analysis of hybrid graphene-boron nitride nanosheets: The effect of geometry, temperature, size, strain and structural defects

KE Eshkalak and S Sadeghzadeh and M Jalaly, COMPUTATIONAL MATERIALS SCIENCE, 174, 109484 (2020).

DOI: 10.1016/j.commatsci.2019.109484

In this paper, using molecular dynamics simulation, the thermal properties of hybrid graphene-boron nitride nanosheets with different states are investigated. First, thermal resistance was studied at the interface between graphene and boron nitride parts and then the effects of geometry, temperature, size, strain and structural defects were investigated. The results show that the nitrogen atom is a better option for the interface between graphene and boron nitride sheets because it shows higher thermal conductivity. By increasing the temperature and the size of the structure, the thermal resistance has decreased. Also, with increasing the strain from 1% to 9%, interface thermal resistance is reduced by 85% in the left interface and 29% in the right interface. The study of the effect of various defects showed that the presence of defects in the interface greatly affects the thermal resistance. Finally, the S factor was calculated for all simulated structures as the correlation of the phonon density of states (PDOS) between the graphene and boron nitride parts. With an increase in the diameter of the defects from 10 to 40 Angstroms, the S factor has an increasing trend. With increasing the number of defects in the interface, the S factor for the left and the right interfaces has an increasing and increasing- decreasing trend, respectively. The results of this paper will help in the development of electronic devices, especially in thermal sensors and graphene field effects transistors.

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