jz8b01976_si_001.pdf (2.15 MB)
Transition-Metal Dihydride Monolayers: A New Family of Two-Dimensional Ferromagnetic Materials with Intrinsic Room-Temperature Half-Metallicity
journal contribution
posted on 2018-07-13, 00:00 authored by Qisheng Wu, Yehui Zhang, Qionghua Zhou, Jinlan Wang, Xiao Cheng ZengTwo-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.