Emergence of the half-metallic performance in transitionmetal doped BAs semiconductor: a first-principles study

摘要

A spin density functional study of structural, electronic and magnetic properties of BAs semiconductor doped with different transition metals is reported. Cr is favourable to dope in BAs semiconductor. Transition metal dopants increase the lattice parameters and their volumes. The net magnetisation is mainly donated from transition metal, As and B, respectively. The computations remark that the transition metals introduce the d orbitals inside host band gap. The magnetism is formed by the hybridisation between d orbitals of transition metal and p orbitals of As, called p-d hybridisation. Fe and Cu doping in BAs semiconductor become metallic. The semiconductor to dilute magnetic semiconductor transformation by doping with Cr, Mn and Co is important for exploring the possibilities of the spintronic applications. Finally, this research offers the innovative perception into the nature of transition metals doping in BAs semiconductor at a quantitative level and envisages a new spintronic materials.