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

TL;DR

This study uses molecular dynamics simulations to investigate the mechanical and thermal properties of graphitic carbon nitride nanosheets, revealing their high elastic modulus, tensile strength, and moderate thermal conductivity, indicating potential for material reinforcement.

Contribution

First detailed molecular dynamics analysis of mechanical and thermal properties of g-C3N4 nanosheets, providing key data for their application in composite materials.

Findings

Elastic modulus of 320 and 210 GPa for two structures

Tensile strength of 47 GPa and 30 GPa

Thermal conductivity around 7.6 W/mK and 3.5 W/mK

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.