论文标题
双轴机械应变下硅单层的电子和磁性：第一原理研究
Electronic and magnetic properties of silicene monolayer under bi-axial mechanical strain: a first-principles study
论文作者
论文摘要
2D Van-Waals异质结构的电子和磁性的机械控制为进一步开发自旋和信息相关技术提供了新的可能性。使用密度函数理论，我们研究了用取代的铬原子和小的双轴菌株（$ -6 \％<ε<8 \％$）的硅单层的结构，电子和磁性。我们的结果表明，没有应变的CR掺杂的硅纳米片具有磁性金属，半金属或半导体特性，具体取决于取代的类型。我们还表明，与单体和垂直二聚体取代相关的磁矩随应变而变化很大。但是，当将压缩应变或拉伸应变应用于系统时，与水平二聚体取代相关的磁矩会减小。此外，我们表明，在垂直CR掺杂硅的零应力下，最大的半导体带隙约为0.13 eV。最后，双轴压缩应变导致Cr垂直二聚体取代的磁矩变化不规则。
Mechanical control of electronic and magnetic properties of 2D Van-der-Waals heterostructures gives new possibilities for further development of spintronics and information-related technologies. Using the density functional theory, we investigate the structural, electronic, and magnetic properties of silicene monolayer with substituted Chromium atoms and under a small biaxial strain ($-6\%< ε< 8\%$). Our results indicate that the Cr-doped silicene nanosheets without strain have magnetic metallic, half-metallic or semiconducting properties depending on the type of substitution. We also show that the magnetic moments associated with the monomer and vertical dimer substitutions change very weakly with strain. However, the magnetic moment associated with the horizontal dimer substitution decreases when either compressive or tensile strain is applied to the system. Additionally, we show that the largest semiconductor band-gap is approximately 0.13 eV under zero strain for the vertical Cr-doped silicene. Finally, biaxial compressive strain leads to irregular changes in the magnetic moment for Cr vertical dimer substitution.
