Carbon-nitride 2D nanostructures: thermal conductivity and interfacial thermal conductance with the silica substrate

Ali Rajabpour (1) , Saeed Bazrafshan , Sebastian Volz (2)

1 Department of Mechanical Engineering
2 EM2C - Laboratoire d'Énergétique Moléculaire et Macroscopique, Combustion

The rate of heat dissipation from a 2D nanostructure strongly depends on the interfacial thermal conductance with its substrate. In this paper, the interfacial thermal conductance of carbon-nitride 2D nanostructures (C 3 N, C 2 N, C 3 N 4 's) with silica substrates was investigated using transient molecular dynamics simulations. It was found that a 2D nanostructure with higher thermal conductivity, has a lower value of interfacial thermal conductance with the silica substrate. The thermal conductivity of suspended carbon-nitride 2D nanostructures was also calculated using Green-Kubo formalism and compared with that of graphene as a reference structure. It was found that the thermal conductivities of C 3 N, C 2 N, C 3 N 4 (s-triazine) and C 3 N 4 (tri-triazine) are respectively 62%, 4%, 4% and 2% that of graphene; while their interfacial thermal conductances with silica are 171%, 113%, 188% and 212% that of graphene. This different behaviors of the thermal conductivity and the interfacial thermal conductance with the substrate can be important in the thermal management of carbon-nitride 2D nanostructures in nanoelectronics.

Domaines: Science des matériaux [cond-mat.mtrl-sci]; Thermique [physics.class-ph]; Micro et nanotechnologies/Microélectronique

Ali Rajabpour, Saeed Bazrafshan, Sebastian Volz. Carbon-nitride 2D nanostructures: thermal conductivity and interfacial thermal conductance with the silica substrate. Physical Chemistry Chemical Physics, 2019, 18, ⟨10.1039/C8CP06992A⟩. ⟨hal-02364619⟩