Electronic and magnetic properties of a black phosphorene/Tl2S heterostructure with transition metal atom intercalation: a first-principles study

Abstract

Using density functional theory calculations, the structural, electronic and magnetic properties of a black phosphorene/Tl₂S heterostructure (BP/Tl₂S) and the BP/Tl₂S intercalated with transition metal atoms (TMs) have been detailed investigated. It is demonstrated that the BP/Tl₂S is a type-I van der Waals (vdW) heterostructure with an indirect band gap of approximately 0.79 eV. The BP/Tl₂S experiences a transition from type-I to type-II when various strains are applied. In addition, the BP/Tl₂S intercalated with TMs (TM-BP/Tl₂S) exhibits various kinds of meaningful electronic and magnetic properties. Several TM-BP/Tl₂S systems are still non-magnetic ground states and six TM-BP/Tl₂S (Ti-, V-, Cr-, Mn-, Fe-, Tc-) systems are ferromagnetic. Interestingly, three TM-BP/Tl₂S (V-, Cr-, Mn-) systems display half-metallic character. The Fe-BP/Tl₂S and Tc-BP/Tl₂S are dilute magnetic semiconductors (DMSs), while TM-BP/Tl₂S (Mo-, Pd-, Ni-) systems are semiconductors. The other TM-BP/Tl₂S systems become metals. These results may open a new avenue for application of the BP/Tl₂S in future spintronic and electronic devices.