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

doi:10.3969/j.issn.1000-1565.2025.02.004

Abstract

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

CLC Number:

O469

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.

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

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