First principles investigation of vibrational, electronic and optical properties of graphene-like boron carbide

In this study, the vibrational, electronic and optical properties of graphene-like structure of boron carbide were investigated by density functional theory and the results were compared to the calculated properties of graphene. By investigating the phonon dispersions and vibrational properties, the BC monolayer found stable and revealed lower group velocity and higher specific heat capacity than graphene. In contrast to graphene, metallic characteristic of graphene-like boron carbide was confirmed by analyzing the total density of states and band structure which could be responsible for the observed different optical properties compared to graphene particularly at low energy region of electromagnetic waves spectrum.