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

The Journal of Physical Chemistry Letters
Qisheng WuXiao Cheng Zeng

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.

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Citations

Jan 17, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Moumita KarPranab Sarkar
May 8, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Ruixin LiYu Yan
Oct 9, 2019·Physical Chemistry Chemical Physics : PCCP·Georgy V PushkarevDanil W Boukhvalov
May 23, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Tengfei HuYong Liu
Oct 23, 2020·Physical Chemistry Chemical Physics : PCCP·Y HuX L Fan
Feb 10, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Chunyan XuLingrui Wang
Apr 30, 2019·The Journal of Physical Chemistry Letters·Xingxing Li, Jinlong Yang
Jun 28, 2019·The Journal of Physical Chemistry Letters·Qisheng WuXiao Cheng Zeng
Oct 11, 2019·The Journal of Physical Chemistry Letters·Xiao Tang, Liangzhi Kou
Apr 26, 2019·Journal of the American Chemical Society·Xiaocheng ZhouWanlin Guo
Dec 19, 2019·ACS Applied Materials & Interfaces·Yuanbin XueYao Guo
Apr 3, 2020·The Journal of Physical Chemistry Letters·Runzhang Xu, Xiaolong Zou
Jul 19, 2019·The Journal of Physical Chemistry Letters·Xiangyang LiJinlong Yang
Feb 28, 2020·The Journal of Physical Chemistry Letters·Chen LongYing Dai
Jun 30, 2019·The Journal of Physical Chemistry Letters·Jingyun JiaoZhimei Sun
May 9, 2019·The Journal of Physical Chemistry Letters·Shuang ZhengGuochun Yang
Sep 10, 2021·The Journal of Physical Chemistry Letters·Shiqiang YuWei Wei
Dec 4, 2021·The Journal of Physical Chemistry Letters·Cuiju YuJinlong Yang
Dec 17, 2021·The Journal of Physical Chemistry Letters·Seungjun LeeYoung-Kyun Kwon

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