Novel pathway to the growth of diamond on cubic β-SiC(001)

The atomic processes for the growth of diamond were studied on a single crystalline β-SiC substrate in a hydrogen-free environment. All calculations were performed using the density functional theory (DFT), norm-conserving, fully separable pseudopotentials and a plane-wave basis with a cutoff energy of 40 Ry. The results show that among the isoelectronic group-V atoms, atomic species of a larger size acts as a better surfactant for the heteroepitaxial growth of diamond on β-SiC.