Extended Moment Formation in Monolayer WS2 Doped with 3d Transition-Metals

ACS Appl Mater Interfaces. 2016 Sep 14;8(36):23886-90. doi: 10.1021/acsami.6b05670. Epub 2016 Aug 30.

Abstract

First-principles calculations with onsite Coulomb interaction and spin-orbit coupling are used to investigate the electronic structure of monolayer WS2 doped substitutionally with 3d transition-metals. While neither W vacancies nor strain induce spin polarization, we demonstrate an unprecedented tendency to extended moment formation under doping. The extended magnetic moments are characterized by dopant-specific spin density patterns with rich structural features involving the nearest neighbor W and S atoms.

Keywords: doping; extended moment; magnetism; monolayer; transition-metal dichalcogenide.