Joined edges in MoS2: metallic and half-metallic wires

J Phys Condens Matter. 2013 Aug 7;25(31):312201. doi: 10.1088/0953-8984/25/31/312201. Epub 2013 Jul 9.

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.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.