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-

SUBMITTER: Wang Y 

PROVIDER: S-EPMC9065330 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature