Ferrimagnetic half-metallic properties of Cr/Fe δ doped MoS2 monolayer

• Published in: RSC advances Vol. 7; no. 33; pp. 2116 - 2122
• Main Authors: Xie, M. D, Tan, C. G, Zhou, Pan, Lin, J. G, Sun, L. Z
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 01-01-2017
• Subjects: Antiferromagnetism; Chromium; Doping; Ferrimagnetism; Ferromagnetism; First principles; Iron; Magnetic properties; Molybdenum disulfide; Monolayers
• ISSN: 2046-2069
• DOI: 10.1039/c7ra00133a

Using first-principles calculations, we found that Cr/Fe δ-type doping is an effective approach to modulate the electronic and magnetic properties of monolayer MoS
2
. Distinguished from ferromagnetic half-metallic Fe δ-type doped MoS
2
, Cr and Fe alternately δ-type codoped MoS
2
presents half-metallic ferrimagnetism. The 3d orbitals of Cr and Fe strongly couple with the p states of their nearest neighbor S, and virtual hopping between them follows the GKA rules, thus the antiferromagnetic superexchange interaction between Cr and Fe produces the ferrimagnetic nature of the system. Our results indicated that the 3d δ-type doping in monolayer MoS
2
provides an effective approach to produce a one dimensional spin-polarized transport channel.
From first-principles calculations, Cr/Fe δ-type doping effectively modulates electronic and magnetic properties of monolayer MoS
2
. Compared with ferromagnetic half-metallic Fe δ-type doped MoS
2
, Cr and Fe alternately δ-type codoped MoS
2
is ferrimagnetic and half-metallic.