Mechanical properties and thermal conductivity of graphitic carbon nitride: A molecular dynamics study

Abstract: Graphitic carbon nitride nanosheets are among 2D attractive materials due to presenting unusual physicochemical properties.Nevertheless, no adequate information exists about their mechanical and thermal properties. Therefore, we used classical molecular dynamics simulations to explore the thermal conductivity and mechanical response of two main structures of single-layer triazine-basedg-C3N4 films.By performing uniaxial tensile modeling, we found remarkable elastic modulus of 320 and 210 GPa, and tensile strength of 47 GPa and 30 GPa for two different structures of g-C3N4sheets. Using equilibrium molecular dynamics simulations, the thermal conductivity of free-standing g-C3N4 structures were also predicted to be around 7.6 W/mK and 3.5 W/mK. Our study suggests the g-C3N4films as exciting candidate for reinforcement of polymeric materials mechanical properties.