The atlas of ferroicity in two-dimensional MGeX3 family: Room-temperature ferromagnetic half metals and unexpected ferroelectricity and ferroelasticity

Two-dimensional (2D) ferromagnetic and ferroelectric materials attract unprecedented attention due to the spontaneous-symmetry-breaking induced novel properties and multifarious potential applications. Here we systematically investigate a large family (148) of 2D MGeX 3 (M = metal elements, X = O/S/...

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Bibliographic Details
Published in:Nano research 2021-12, Vol.14 (12), p.4732-4739
Main Authors: Hao, Kuan-Rong, Ma, Xing-Yu, Lyu, Hou-Yi, Zhu, Zhen-Gang, Yan, Qing-Bo, Su, Gang
Format: Article
Language:English
Subjects:
Antiferromagnetism
Atomic/Molecular Structure and Spectra
Biomedicine
Biotechnology
Broken symmetry
Chemistry and Materials Science
Condensed Matter Physics
Electronegativity
Ferroelasticity
Ferroelectric materials
Ferroelectricity
Ferromagnetic materials
First principles
Heavy metals
Materials Science
Metals
Multiferroic materials
Nanotechnology
Research Article
Room temperature
Semiconductors
Tunnel junctions
Water splitting
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Summary:Two-dimensional (2D) ferromagnetic and ferroelectric materials attract unprecedented attention due to the spontaneous-symmetry-breaking induced novel properties and multifarious potential applications. Here we systematically investigate a large family (148) of 2D MGeX 3 (M = metal elements, X = O/S/Se/Te) by means of the high-throughput first-principles calculations, and focus on their possible ferroic properties including ferromagnetism, ferroelectricity, and ferroelasticity. We discover eight stable 2D ferromagnets including five semiconductors and three half-metals, 21 2D antiferromagnets, and 11 stable 2D ferroelectric semiconductors including two multiferroic materials. Particularly, MnGeSe 3 and MnGeTe 3 are predicted to be room-temperature 2D ferromagnetic half metals with T c of 490 and 308 K, respectively. It is probably for the first time that ferroelectricity is uncovered in 2D MGeX 3 family, which derives from the spontaneous symmetry breaking induced by unexpected displacements of Ge-Ge atomic pairs, and we also reveal that the electric polarizations are in proportion to the ratio of electronegativity of X and M atoms, and IVB group metal elements are highly favored for 2D ferroelectricity. Magnetic tunnel junction and water-splitting photocatalyst based on 2D ferroic MGeX 3 are proposed as examples of wide potential applications. The atlas of ferroicity in 2D MGeX 3 materials will spur great interest in experimental studies and would lead to diverse applications.
ISSN:1998-0124
1998-0000
DOI:10.1007/s12274-021-3415-6