期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 9, 期 15, 页码 4260-4266出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.8b01976
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资金
- National Key Research and Development Program of China [2017YFA0204800]
- Natural Science Foundation of China [21525311, 21773027]
- Jiangsu 333 project [BRA2016353]
- Fundamental Research Funds for the Central Universities of China
- China Scholarship Council (CSC) [201606090079]
- Scientific Research Foundation of Graduate School of Southeast University [YBJJ1720]
- National Science Foundation (NSF) through the Nebraska Materials Research Science and Engineering Center (MRSEC) [DMR-1420645]
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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