Molecular dynamics study on the thermal conductivity and mechanical properties of boron doped graphene

We investigated the effects of boron atoms substitution on the thermal conductivity and mechanical properties of single-layer graphene using the non-equilibrium molecular dynamics (NEMD) simulations. By performing the uniaxial tension simulations, we observed that substituted boron atoms slightly decrease the elastic modulus and tensile strength of graphene. On the other hand, it was observed that only 0.75% concentration of boron atoms in graphene reduces the thermal conductivity of graphene by more than 60% and leads to vanishing chirality effect.

► Boron atoms substitution has limited effects on mechanical response of grapheme. ► Boron atoms concentration change the failure behavior of graphene form ductile to brittle. ► Thermal conductivity of graphene considerably decreases by boron doping. ► Boron atoms remove the chirality effect on thermal conduction of grapheme.