A DFT study of transition metal doped two-dimensional Bismuth (Bismuthene) for spintronics applications

Abstract

Abstract The effect of substitutional doping of transition metals such as Y, Zr, Nb, Mo, Tc and Ru on the electronic and magnetic properties of two-dimensional bismuth (bismuthene) is investigated by using density functional theory (DFT) based simulations. The geometry optimisation results in covalent bonds between transition metal atoms and bismuthene atoms due to orbital hybridisation. The results suggest that semiconducting and non-magnetic behaviour of bismuthene can be altered by magnetically active dopants. The Nb, Tc and Ru doped bismuthene shows half metallic properties, and Zr and Mo doped bismuthene shows non-magnetic metal and magnetic semiconductor characteristics, respectively. Furthermore, Y doped bismuthene behaves as non-magnetic semiconductor like pristine bismuthene.