Electronic structure regulation of AlN/SiC nanoribbons through edge passivation with different atoms and doping with various transition metal atoms

Abstract

In this paper, based on first principles, density functional theory is used to investigate the doping of transition metal atoms (Mn, Fe, Co, Ni) in AlN/SiC nanoribbons with edge passivation by different atoms (Cl, F, H, O) to induce magnetism and modulate properties. The research results show that the new structures proposed in this study with doping of transition metal atoms induce magnetism and a transition of properties. First, calculations determined the ferromagnetic coupling state to be the most stable state of the initial magnetic structure. Then, band structures, the density of states, and charge densities were analyzed to investigate the transition of properties. The AlN/SiC nanoribbons with Ni doping in Cl, F, and H atom edge-passivated structures all transitioned to half-metallic properties. Half-metal properties appeared in the AlN/SiC nanoribbons with Fe and Co doping in O atom edge-passivated structures, enabling the generation of 100 % spin-polarised current at the Fermi level. In addition, other structures exhibited properties of narrow bandgap semiconductors and metals. Furthermore, we used molecular dynamics simulations to verify the stability of the structures, demonstrating that the structures proposed in this study can stably exist. This provides more ideas and potential applications for the development of spintronics devices.