Structural and electronic properties of V- and Co-doped single-walled ZnONT(8,0): Transition from semiconducting to metallic and half-metallic states

Abstract

In this paper, some structural and electronic properties of V - and Co -doped single-walled ZnO nanotube (8,0), such as cohesive energy, geometric structure, density of states and band structure were investigated using first principles calculations. Our results showed that, first, the pure SWZnONT(8,0) can be stable and second, doped SWZnONTs(8,0) by V and Co atoms are more stable than pure SWZnONT(8,0) and TM impurities distort the structure of nanotubes around the TM impurities. The electronic results showed that pure SWZnONT(8,0) have a direct band gap about 1.443 eV and it is semiconductor. While with substituting V and Co instead of Zn in nanotube, a transition occurs from semiconducting to metallic and half-metallic states which these doped nanotubes as well as their magnetic properties are qualified for using in spintronic devices.