Weida Fu, Yu Zhang, Jiacheng Shang
Dec 1, 2018
Computational Materials Science
Abstract A sp 2 hybridized three-dimensional Dirac carbon material, HS-C48, is predicted by means of first principles calculations. The evaluation of mechanical, thermodynamic and kinetic stabilities shows HS-C48 is a potential carbon allotrope to be prepared. By solving linearized phonon Boltzmann equation from first-principles anharmonic lattice dynamics calculations, we find that the lattice thermal conductivity of HS-C48 is anisotropic and quite low relative to sp 2 hybridized graphene or nanotubes. Electronic structure calculation shows it is a metallic carbon with Dirac linear dispersion near Fermi level. By means of triaxial strain engineering, the bandgap of HS-C48 could be opened, especially when the positive strains e z is applied.