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

TL;DR

This study uses first principles calculations to explore how transition metal doping affects the electronic, optical, and hydrogen storage properties of (8,0) SiC nanotubes, revealing potential for spintronic and energy applications.

Contribution

It provides new insights into how TM doping induces half-metallicity and enhances hydrogen storage capacity in SiC nanotubes, expanding their application prospects.

Findings

Doping induces ferromagnetic and half-metallic properties.

Optoelectronic properties are expanded across infrared to visible spectrum.

Hydrogen storage capacity is improved in doped nanotubes.

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 result in half-metallic property. Hybridization between TM-3d and C-2p near Fermi-level region contributes to occurrence of the half-metallicity property. In addition, optoelectronics character and hydrogen storage capacity of the tube have appeared to be changed compared to that of the pristine. Dopings have appeared to result in an expanded range of optoelectronics applications ranging from photovoltaic effects of far infrared to visible lights. Furthermore, the tube appears to show a potential for hydrogen energy storage.