PNNL

Abstract

MoS2-based nanostructures, including atomic defect, nanohole, nanodot and antidot, are characterized with spin-polarized density functional theory. The S-vacancy defect is more likely to form than the Mo-vacancy defect due to the formation of Mo-Mo metallic bonds. Among different shaped nanoholes and nanodots, triangle ones associated with ferromagnetic characteristic are the most energetically favorable, and exhibit unexpected large spin moment that is scaled linearly with edged length.