论文标题
Monolayer MNX和Janus XMNY(X,Y = S,SE,TE):一个新的2D反铁磁半导体家族
Monolayer MnX and Janus XMnY (X, Y= S, Se, Te): A New Family of 2D Antiferromagnetic Semiconductors
论文作者
论文摘要
我们介绍了一个新家族的结构,电子和磁性的第一原理结果,其中单层MNX和Janus XMNY(X,Y = S,SE,TE),最近是Monolayer MNSE中的实验中, [\ href {https://pubs.acs.org/doi/abs/10.1021/acsnano.1c05532} {acs nano 15(8),13794(2021)}]。 By carrying out calculations of the phonon dispersion and \textit{ab-initio} molecular dynamics simulations, we first confirmed that these systems, characterized by an unconventional strongly coupled bilayer atomic structure (consisting of Mn atoms buckled to chalcogens forming top and bottom ferromagnetic (FM) planes with antiparallel spin orientation) are dynamically and thermally stable.对磁性特性的分析表明,这些材料具有强大的AFM顺序,即使在应变下,也比FM状态保持较低的能量。我们的电子结构计算表明,原始的MNX及其Janus对应物是间接间隙半导体,覆盖了宽的能量范围,并通过应用双轴拉伸和压缩应变显示可调的带隙。有趣的是,由于没有反转和时间反转对称性,并且在跨越方向上存在不对称潜力,Janus XMNY成为了自旋切开的间隙系统,呈现了尚未探索的丰富物理学。我们的发现提供了这种物理学的新见解,并突出了AFM Spintronics中这些二维锰果生的潜力。
We present first-principles results on the structural, electronic, and magnetic properties of a new family of two-dimensional antiferromagnetic (AFM) manganese chalcogenides, namely monolayer MnX and Janus XMnY (X, Y= S, Se, Te), among which monolayer MnSe was recently synthesized in experiments [\href{https://pubs.acs.org/doi/abs/10.1021/acsnano.1c05532}{ACS Nano 15 (8),13794 (2021)}]. By carrying out calculations of the phonon dispersion and \textit{ab-initio} molecular dynamics simulations, we first confirmed that these systems, characterized by an unconventional strongly coupled bilayer atomic structure (consisting of Mn atoms buckled to chalcogens forming top and bottom ferromagnetic (FM) planes with antiparallel spin orientation) are dynamically and thermally stable. The analysis of the the magnetic properties shows that these materials have robust AFM order, retaining a much lower energy than the FM state even for under strain. Our electronic structure calculations reveal that pristine MnX and their Janus counterparts are indirect-gap semiconductors, covering a wide energy range and displaying tunable band gaps by the application of biaxial tensile and compressive strain. Interestingly, owing to the absence of inversion and time-reversal symmetry, and the presence of an asymmetrical potential in the out-of-plane direction, Janus XMnY become spin-split gapped systems, presenting a rich physics yet to be explored. Our findings provide novel insights in this physics, and highlight the potential for these two-dimensional manganese chalcogenides in AFM spintronics.