磁性
自旋电子学
凝聚态物理
杰纳斯
反铁磁性
偶极子
磁矩
半导体
铁磁性
材料科学
密度泛函理论
单层
化学
物理
纳米技术
计算化学
光电子学
量子力学
作者
Z.Q. Chen,Yueyi Wang,Tingping Hou,Nanshu Liu,Heng-Fu Lin
摘要
Two-dimensional (2D) transition metal dihalides (TMDHs) have attracted great interest owing to their unique magnetic and semiconductor properties. Compared with the mirror/inversion symmetric materials, 2D Janus materials possess vertical intrinsic dipole moment, which offer a versatile platform for the fundamental physics and future spintronic devices. Here, we systematically explore the magnetic and electronic properties of the 2D Janus transition metal dihalides MXY (M = Co and Ni; X ≠ Y = Cl, Br, and I) monolayers and bilayers by using density functional theory. The monolayer CoClBr, NiClBr, and NiBrI are bipolar ferromagnetic semiconductors that possess the valence and conduction band edges of different spin channels. The magnetism of the bilayer CoClBr, NiClBr, and NiBrI is highly dependent on the accumulated dipole moments of the two adjacent layers. When the dipole moments in both layers are aligned in the same direction and the accumulated dipole moments are nonzero, the systems are antiferromagnetic half semiconductors. However, when the dipole moments in the two layers are opposite and the accumulated dipole moments are zero, the systems are A-type antiferromagnetic semiconductors. Our findings are helpful to understand the magnetism of Janus TMDHs and guide experiments in exploring their potential application in spintronic devices.
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