Graphene Polymorphs
By conducting extensive non-equilibrium molecular dynamics simulations (NEMD), we have calculated and compared the thermal conductivity of fifteen prominent carbon-based structures at different lengths and two main chirality directions. Acquired results show that the structures of C3N, C3B, and C2N exhibit the highest thermal conductivity, respectively, which suggest them as suitable candidates for thermal management systems to enhance the heat dissipation rates. In contrast, generally graphdiyne lattices and in particular 18-6-Gdy graphdiyne yield the lowest thermal conductivity, which can be a promising feature for thermoelectric applications.
To calculate Young’s modulus, after imposing the strain in direction X or Y, noting that periodic boundary conditions were applied in both directions to reduce the finite length effect, the stress-strain curves are obtained, which include lots of important information.