二维M2Cl2(M:Mg、Ca、Sr、Ba)的力学性质及电子结构

doi:10.3969/j.issn.1000-1565.2025.02.004

摘要/Abstract

摘要： 为探寻新型二维纳米材料及其物理特性,本文基于密度泛函理论的第一性原理方法,研究了具有ABAB堆叠方式的二维碱土金属氯化物的稳定性、力学性质和电子结构.结果显示:首次预测的二维M₂Cl₂(M:Mg、Ca、Sr、Ba)具有动力学稳定性,能够在实验室中合成.材料具有良好的延展性,在抗体积形变和抗剪切能力方面表现突出.进一步分析表明:垂直电场能够打破2层碱土金属原子之间的对称性进而引起半导体到金属的相变.当电场增加到一定阈值时,能够诱导出磁性.本研究表明二维碱土金属氯化物是一类具有优异力学、磁学等特性的纳米材料,并在自旋电子器件、柔性电子器件等方面具有广阔的应用前景.

关键词: 二维金属氯化物, 电子结构, 第一性原理计算

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

中图分类号:

O469

王博静,侯懿娜,王瑞宁. 二维M₂Cl₂(M:Mg、Ca、Sr、Ba)的力学性质及电子结构[J]. 河北大学学报(自然科学版), 2025, 45(2): 140-147.

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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二维M₂Cl₂(M:Mg、Ca、Sr、Ba)的力学性质及电子结构

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

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