Itinerant ferromagnetism in p-doped monolayers of MoS2

Yuqiang Gao, Nirmal Ganguli, Paul J. Kelly*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

15 Citations (Scopus)
146 Downloads (Pure)


Density functional theory is used to explore the possibility of inducing impurity band ferromagnetism in monolayers of semiconducting MoS2 by introducing holes into the narrow Mo 4d band that forms the top of the valence band. A large out-of-plane anisotropy is found for unpaired spins bound to the substitutional acceptor impurities V, Nb, and Ta that couple ferromagnetically for all but the shortest separations. Using the separation-dependent exchange interactions as the input to Monte Carlo calculations, we estimate ordering temperatures as a function of the impurity concentration. For about 9% of V impurities, Curie temperatures in excess of 160 K are predicted. The singlet formation at short separations that limits the ordering temperature is explained and we suggest how it can be circumvented.

Original languageEnglish
Article number220406
JournalPhysical review B: Covering condensed matter and materials physics
Issue number22
Publication statusPublished - 24 Jun 2019


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