First-principles study of electronic and magnetic properties of Ag- and Au-doped single-walled (6,0) SiC nanotubes: DFT study

Abstract

Some physical properties of M-doped (M = Ag, Au) single-walled (6,0) silicon-carbide nanotubes (SWSiCNTs) were studied by first-principles simulations based on density functional theory within local spin density approximation. The band structures, density of states, and the influence of defects on the magnetism are studied for the Ag- and Au-doped SiC nanotubes. We obtained that the electronic properties of the SWSiCNTs are significantly changed by metal introduction and these systems show magnetic properties. While Ag- and Au-doped single-walled (6,0) SiC nanotube configurations, the width of the energy gaps of spin-up states decreases, and these systems show metallic character. The analysis of the partial density of states shows that the electronic states mainly come from the contribution of the p electrons of carbon and d electrons of transition metal atoms. The total energy calculations for Ag- and Au-doped SiC nanosystems show the stability of the antiferromagnetic phase. Our calculations show that SiC nanotubes doped with Ag and Au can be transformed into a new ferromagnetic material with half-magnetic character, and these nanomaterials are promising candidates for spintronics device applications.