Functionalization of monolayer MoS2 by substitutional doping: A first-principles study
Abstract
Electron-beam mediated substitutional doping of monolayer MoS2 was recently demonstrated, opening a new way to modify its properties. Using first-principles calculations, the structural, electronic and magnetic properties of monolayer MoS2 doped with nonmetal and transition-metal atoms are investigated. All dopants are strongly bound to the structures, inducing interesting magnetic behaviors. While all H, B, N and F-doped monolayers have...
Paper Details
Title
Functionalization of monolayer MoS2 by substitutional doping: A first-principles study
Published Date
Aug 1, 2013
Journal
Volume
377
Issue
19-20
Pages
1362 - 1367
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