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引用本文格式: Chen Hong-Xia. Research on tunable band gap and magnetism of monolayer metal halides CoX2 (X=Cl, Br, I) [J]. J. At. Mol. Phys., 2019, 36: 644 (in Chinese) [陈红霞. 单层金属卤化物CoX2(X=Cl、Br、I)可调能隙和磁性研究 [J]. 原子与分子物理学报, 2019, 36: 644]
 
单层金属卤化物CoX2(X=Cl、Br、I)可调能隙和磁性研究
Research on tunable band gap and magnetism of monolayer metal halides CoX2 (X=Cl, Br, I)
摘要点击 101  全文点击 22  投稿时间:2018-05-22  修订日期:2018-06-22
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DOI编号   
中文关键词   金属卤化物  二维材料  可调能带  可调磁性
英文关键词   metal halide, two-dimensional material, tunable band gap, tunable magnetism
基金项目   国家自然科学基金
作者单位E-mail
陈红霞 盐城师范学院 13961948017@163.com 
中文摘要
    本文采用密度泛函理论系统的研究了二维单层金属卤化物CoX2(X=Cl,Br,I)的结构稳定性、电子性质和磁性质。三种卤化物的束缚能分别是9.01、8.04和6.95eV,表明Co原子和卤素原子间存在强相互作用。三种材料的能带结构都显示了间接带隙半导体特性。三种材料的总磁矩都是3B,主要来源于Co原子的磁矩。为了实现对材料物性的调控,我们考虑了双轴应变。发现压缩应变不仅可以显著增强铁磁态的稳定性,还可以实现体系从间接带隙半导体向直接带隙半导体的转变。
英文摘要
    The structural stability, electronic and magnetic properties of monolayer mental halides CoX2 (X= Cl, Br, I) are studied by using density functional theory. The binding energies of the three halides are 9.01, 8.04 and 6.95eV respectively, indicating a strong interaction between Co atom and halide atoms. All of them show indirect band gap semiconductor characteristics. The total magnetic moments of the three materials are 3 B, mainly from the magnetic moment of Co atom. In order to adjust the physical properties of these systems, we have considered the biaxial strain. Most importantly, we find that the compression strain can not only significantly enhance the stability of ferromagnetic states, but also realize the transition from indirect band gap semiconductors to direct band gap semiconductors.

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