Manipulating electronic and magnetic properties of black phosphorene with 4d series transition metal adsorption

Abstract We carry out first-principles calculations within density-functional theory to investigate the structural, electronic and magnetic properties of 4d transition metal (TM) decorated monolayer black phosphorene (BP). The results indicate that the TM adsorption on BP can have dilute magnetic semiconductor (DMS) properties. The spin polarized semiconducting state is realized in BP by adsorption of Y, Nb and Ru, while a half-metal state is obtained by Tc adsorption. In the case of two same types of TMs adsorption on BP, only 2Nb-s@BP shows DMS state. In particular, two different types of TMs decorated BP can induce magnetic moments, localized mainly on the 4d TMs and the neighboring P atoms. Furthermore, the 4d TMs may enrich the electronic properties of BP, such as half-metallic, metallic and semiconducting features. These findings suggest that the 4d TM adsorbed BP can be used as a potential next-generation spintronics and magnetic storage material.