Interfacial Thermal Resistance Mechanism for the Polyaniline (C3N)- Graphene Heterostructure

KE Eshkalak and S Sadeghzadeh and F Molaei, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 14316-14326 (2020).

DOI: 10.1021/acs.jpcc.0c02051

The transport properties of hybrid nanostructures formed by graphene and polyaniline (C3N) are investigated using molecular dynamics simulations. We systematically explored various possible atomic structures of the graphene/C3N interface (IF) and their effects on the interfacial thermal resistance (ITR). Our results initially showed that the zigzag interface yields a far better result than the armchair interface in the thermal transport phenomenon. The effects of temperature and structure length on the ITR were then studied. Our findings show that increasing the temperature from 100 to 600 K and the length from 20 to 120 nm decreases the ITR by 79.5% and 63%, respectively. By applying a 7% strain on the structure, ITR and heat flux increase and decrease by 56% and 15%, respectively, and the temperature jumps by 32%. As the number of defects in the interface increases, the ITR increases significantly. The phonon density of state (PDOS) of the graphene and C,N structures, as well as the atoms in both structures, have been analyzed to properly understand the heat transfer in the interface. Finally, using the von Mises stress formula, the stress distribution and concentration through the sheets and interface in the presence of mechanical strains and various defects are investigated. This work provides valuable information on the phonon behavior of heat transfer in the synthesis of two- dimensional hybrid graphene-based materials for use in nanoelectronic and thermoelectric devices.

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