title: Joined edges in MoS2: metallic and half-metallic wires.
abstract: We present the results of first-principles electronic structure investigations, using spin-polarized density-functional-theory, of the electronic and geometric structures of the joined edges formed between two domains of single-layer MoS2. We find joined-edge defects to be metallic or half-metallic wires in the considered models. More interestingly, we find the signature of magnetism in the joined-edge defect formed between two Mo-terminated (1010) edges. Analysis of the geometric structure leads us to the conclusion that certain joined-edge defects undergo (2 × 1) reconstruction.
authors.affiliation: Department of Physics, University of Central Florida, Orlando, FL 32816, USA.
authors.forename: Duy
authors.initials: D
authors.lastname: Le
authors.forename: Talat S
authors.initials: TS
authors.lastname: Rahman