Prediction of electronic and magnetic properties in 3d-transition-metal X-doped bismuthene (X = V, Cr, Mn and Fe)

The electronic structures and magnetic properties of X doped bismuthene systems (X = V, Cr, Mn and Fe atoms) are explored based on first-principles methods. There is the existence of covalent bonds between impurity atoms and Bi atoms by doping. A spin-polarized semiconducting state result from Cr-doped bismuthene structure, while V-doped bismuthene can induce magnetic metal character, and the Mn and Fe substituting systems occur half-metal properties. Moreover, narrow band-gap semiconductor transforms into zero band-gap material for Cr-doped system owing to the spin-orbit couplings (SOC) interaction. The strong orbital hybridization of 3d-6p and SOC effect cause a remarkable spin splitting, and magnetic states are obtained in all doping systems. Additionally, our results show that V-doped system appears ferromagnetic (FM) state in far distance between two V atoms, but Cr-, Mn- and Fe-doped bismuthene present anti-ferromagnetism (AFM) order with either short or far distance between two impurity atoms. These results indicate that V, Cr, Mn, and Fe substituting can have effective modification for electronic properties and magnetism of bismuthene systems.