对反铁磁半导体MoCl_(2)单层的理论预测

Theoretical Prediction of MoCl_(2) Monolayer for an Antiferromagnetic Semiconductor

我们通过第一性原理计算研究了MoCl_(2)单分子层的几何形状、稳定性、电子和磁性特性,报告了它是一种稳定的反铁磁半导体。通过自旋极化态密度和能带结构计算,验证了MoCl_(2)单层是反铁磁半导体。声子色散和弹性模量计算表明,MoCl_(2)单分子层是动力学稳定和机械稳定的。此外,单层MoCl_(2)的带隙、单个Mo原子的磁矩可以通过施加双轴应变有效地调节,但是材料的反铁磁性半导体性质在应力下是稳定的,表明MoCl_(2)单层是自旋电子应用的潜在候选材料。

We report MoCl_(2)monolayer to be an robust antiferromagnetic(AFM) semiconductor by investigating its geometry, stability, electronic and magnetic properties using first-principles calculation. The MoCl_(2)monolayer is verified to be an antiferromagnetic semiconductor by spin-polarized density of states and energy band structure calculations. Phonon dispersion and elastic modulus calculations show that the MoCl_(2)monolayer is dynamically and mechanically stable,respectively. Additionally, the band gap, the magnetic moment of a single Mo atom can be significantly tuned by applied biaxial strain, but the AFM semiconducting behavior is robust against the applied strains, indicating that the MoCl_(2)monolayer is a potential candidate for high-speed AFM spintronic applications.