Electronic and optical properties of TM-doped (8,0) SiC SWNT and the prospect of hydrogen storage

Abstract

Properties of transition metal (TM) doped single wall (8,0) SiC nanotube is investigated using first principles density functional theory as implemented within quantum espresso code. The properties studied are electronic, optical, and hydrogen storage prospect, while the transition metals used in the doping are Iron, Manganese, and Cobalt. The outcomes show that ferromagnetic ordering better describes the magnetic order within the doping process. The dopings with Fe and Mn seem to result in half-metallic property. Hybridization between TM-3d and C-2p dominates the contribution to the half-metallic DOS pattern at the Fermi-level. In addition, optoelectronic character and hydrogen storage capacity of the tube have appeared to be modified by doping (8,0) SiC SWNT with TM. Particularly, Fe-doping seems to strengthen the photovoltaic effect performance of the tube in the near infra-red and visible lights, while also promoting other functional properties such as DMS and hydrogen storage.