Transition metal induced- magnetization and spin-polarisation in black arsenic phosphorous

Abstract

The electronic and magnetic properties of two-dimensional black Arsenic Phosphorus (b-AsP) on adsorption of Transition Metals (TM) on its surface are investigated using density functional theory (DFT) based on first principles calculations. Spin-density of states (S-DOS) and the bandstructure of all the transition metals adsorbed structures have been plotted which reveals their change from non-magnetic to magnetic behaviour. The results suggest that pristine b-AsP which is a non-magnetic semiconductor turns into a half metal ferromagnet (HMF) on adsorption of Co, Fe and Ti, and it turns into a ferromagnet (FM) on adsorption of Cr and Zr. The total magnetic moments were also calculated to further support our results and findings. Strong magnetic moments were observed for Cr, Fe and Ti adsorbed b-AsP structures. Ag, Cu and Mo adsorption over b-AsP results into non-magnetic metallic characteristics with very weak magnetic moments. This transformation from a non-magnetic semiconductor to a magnetic HMF or FM material demonstrates the potential use of b-AsP in designing spin magnetic devices for various spin-based applications.