The influence of dopants on aW-phase antimonene: Theoretical investigations

Abstract

We systemically investigate the effect of dopants on the geometrics, electronic and magnetic properties of asymmetric washboard structure of antimonene (aW-Sb) by using density functional theory (DFT) calculations. The large binding energies and short bond lengths indicate the doped systems still maintain high stability. Pristine aW-Sb is a nonmagnetic semiconductor with a narrow band gap, while the doped aW-Sb exhibit metallic by doping. Furthermore, the Ti, V, Cr, Mn and Fe doping induced magnetic states, and the result of spin density indicates that the magnetic moments are mainly localized at dopant and the adjacent Sb atoms.