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Research Article

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

Kuan-Rong Hao1, Xing-Yu Ma1, Hou-Yi Lyu1,3, Zhen-Gang Zhu1,2, Qing-Bo Yan3( ), Gang Su4,1,3( )
School of Physical Sciences University of Chinese Academy of Sciences Beijing 100049 China
School of Electronic Electrical and Communication Engineering University of Chinese Academy of Sciences Beijing 100049 China
Center of Materials Science and Optoelectronics Engineering College of Materials Science and Optoelectronic Technology University of Chinese Academy of Sciences Beijing 100049 China
Kavli Institute for Theoretical Sciences and CAS Center of Excellence in Topological Quantum Computation University of Chinese Academy of Sciences Beijing 100190 China
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Abstract

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 MGeX3 (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, MnGeSe3 and MnGeTe3 are predicted to be room-temperature 2D ferromagnetic half metals with Tc of 490 and 308 K, respectively. It is probably for the first time that ferroelectricity is uncovered in 2D MGeX3 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 MGeX3 are proposed as examples of wide potential applications. The atlas of ferroicity in 2D MGeX3 ­materials will spur great interest in experimental studies and would lead to diverse applications.

Keywords

two-dimensional materialsferroicityferroelectricityferroelasticityferromagnetic half metal

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Nano Research
Volume 14 Issue 12,
December 2021
Pages 4732-4739
DOI: 10.1007/s12274-021-3415-6
Cite this article:
Hao K-R, Ma X-Y, Lyu H-Y, et al. The atlas of ferroicity in two-dimensional MGeX3 family: Room-temperature ferromagnetic half metals and unexpected ferroelectricity and ferroelasticity. Nano Research, 2021, 14(12): 4732-4739. https://doi.org/10.1007/s12274-021-3415-6
Topics:
Ferromagnetic materials

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Received: 15 December 2020
Revised: 02 February 2021
Accepted: 22 February 2021
Published: 10 April 2021
© Tsinghua University Press and Springer-Verlag GmbH Germany, part of Springer Nature 2021
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