Transition-Metal Dihydride Monolayers: A New Family of Two-Dimensional Ferromagnetic Materials with Intrinsic Room-Temperature Half-Metallicity

Qisheng Wu, Yehui Zhang, Qionghua Zhou, Jinlan Wang, Xiao Cheng Zeng

Research output: Contribution to journalArticle

40 Scopus citations

Abstract

Two-dimensional (2D) ferromagnetic materials with intrinsic half-metallicity are highly desirable for nanoscale spintronic applications. Here, we predict a new and stable family of 2D transition-metal dihydride (MH2; M = Sc, Ti, V, Cr, Fe, Co, Ni) monolayers with novel properties. Our density functional theory computation shows that CoH2 and ScH2 monolayers are ferromagnetic metals, while the others are antiferromagnetic semiconductors. In particular, the CoH2 monolayer is a perfect half-metal with a wide spin gap of 3.48 eV. The ScH2 monolayer can also possess half-metallicity through hole doping. Most importantly, our Monte Carlo simulations show that the CoH2 monolayer possesses an above-room-temperature Curie point (339 K), while that of the ScH2 monolayer can also reach 160 K. A synthetic approach is proposed to realize CoH2 and ScH2 monolayers in the laboratory. Notably, their half-metallicity can be well maintained on substrates. The new family of MH2 monolayers are promising functional materials for spintronic applications due to their novel magnetic properties.

Original languageEnglish (US)
Pages (from-to)4260-4266
Number of pages7
JournalJournal of Physical Chemistry Letters
Volume9
Issue number15
DOIs
StatePublished - Aug 2 2018

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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