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Tunable magnetic properties of transition metal doped MoS_2

机译:过渡金属掺杂MoS_2的可调磁性能

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We report a detailed investigation of the electronic and magnetic properties of the transition metal (TM) doped two-dimensional (2D) MoS_2 using ab initio calculations. The doping is achieved by substituting two or more Mo atoms by TM atoms of the 3d series. Additionally, the effect of codoping on the 2D MoS_2 by cation-cation and cation-anion pairs is also investigated. Our results demonstrate that the TM doping of 2D MoS_2 leads to a significant reduction of the energy gap and the appearance of magnetic features whose major characteristic is the ferromagnetic coupling of the TM dopants. The latter is found to be significantly enhanced by codoping as demonstrated by codoping with (Co,Cu), (Ni,Cu), (Mn,Cu), and (Mn,Sb) codopant pairs.
机译:我们报告从头算计算对过渡金属(TM)掺杂的二维(2D)MoS_2的电子和磁性的详细研究。通过用3d系列的TM原子替换两个或多个Mo原子来实现掺杂。此外,还研究了通过阳离子-阳离子和阳离子-阴离子对共掺杂对二维MoS_2的影响。我们的结果表明,二维MoS_2的TM掺杂导致能隙的显着减小和磁性特征的出现,其主要特征是TM掺杂剂的铁磁耦合。如通过与(Co,Cu),(Ni,Cu),(Mn,Cu)和(Mn,Sb)共掺杂剂对共掺杂所证明的,发现后者通过共掺杂而显着增强。

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