Journal of Hebei University(Natural Science Edition) >

2025 , Vol. 45 >Issue 2: 140 - 147

DOI: https://doi.org/10.3969/j.issn.1000-1565.2025.02.004

Mechanical properties and electronic structure of two-dimensional M2Cl2(M:Mg,Ca,Sr,Ba)

  • WANG Bojing ,
  • HOU Yina ,
  • WANG Ruining
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  • College of Physics Science and Technology, Hebei University, Baoding 071002, China

Received date: 2024-04-18

  Online published: 2025-03-26

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Abstract

In order to explore new two-dimensional nanomaterials and their physical properties, the stability, mechanical properties and electronic structure of two-dimensional alkaline earth metal chlorides with ABAB-stacked mode are studied based on the first-principles method of density functional theory.The results show that the first predicted two-dimensional M2Cl2( M: Mg, Ca, Sr, Ba )has dynamic stability and can be synthesized in the laboratory. The material has good ductility and outstanding resistance to volume deformation and shear resistance. Further analysis shows that the vertical electric field can break the symmetry between the two layers of alkaline earth metal atoms and cause the phase transition from semiconductor to metal. When the electric field increases to a certain threshold, magnetism can be induced. This study shows that two-dimensional alkaline earth metal chlorides are a kind of nanomaterials with excellent mechanical and magnetic properties, and have broad application prospects in spintronic devices and flexible electronic devices.

Key words： two-dimensional metal chlorides; electronic structure; first-principles calculation

Cite this article

WANG Bojing , HOU Yina , WANG Ruining . Mechanical properties and electronic structure of two-dimensional M2Cl2(M:Mg,Ca,Sr,Ba)[J]. Journal of Hebei University(Natural Science Edition), 2025 , 45(2) : 140 -147 . DOI: 10.3969/j.issn.1000-1565.2025.02.004

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