Smiri Adlen, Gerber Iann C, Lounis Samir, Jaziri Sihem
Faculté des Sciences de Bizerte, Laboratoire de Physique des Matériaux: Structure et Propriétés, Université de Carthage, 7021 Jarzouna, Tunisia. LPCNO, Université Fédérale de Toulouse Midi-Pyrénées, INSA-CNRS-UPS, 135 Av. de Rangueil, 31077 Toulouse, France.
J Phys Condens Matter. 2019 Nov 20;31(46):465802. doi: 10.1088/1361-648X/ab360b. Epub 2019 Jul 26.
Understanding the magnetic properties of the various Mn doping configurations that can be encountered in 2H-MoS monolayer could be beneficial for its use in spintronics. Using density functional theory plus Hubbard term (DFT + U) approach, we study how a single isolated, double- and triple-substitution configurations of Mn atoms within a MoS monolayer could contribute to its total magnetization. We find that the doping-configuration plays a critical role in stabilizing a ferromagnetic state in a Mn-doped MoS monolayer. Indeed, the Mn-Mn magnetic interaction is found to be ferromagnetic and strong for Mn in equidistant substitution positions where the separation average range of 6-11 [Formula: see text]. The strongest ferromagnetic interaction is found when substitutions are in second nearest neighbor Mo-sites of the armchair chain. Clustering is energetically favorable but it strongly reduces the ferromagnetic exchange energies. Furthermore, in term of electronic properties, we show that the Mn-doped MoS monolayer can change its electronic behavior from semiconductor to half-metallic depending on the doping configuration. Our results suggest that ordering the Mn dopants on MoS monolayer is needed to increase its potential ferromagnetism.
了解在2H-MoS单层中可能出现的各种锰掺杂构型的磁性，可能有助于其在自旋电子学中的应用。采用密度泛函理论加哈伯德项（DFT + U）方法，我们研究了MoS单层中锰原子的单原子孤立、双原子和三原子取代构型如何对其总磁化强度产生贡献。我们发现，掺杂构型在稳定锰掺杂MoS单层的铁磁态方面起着关键作用。实际上，对于处于等距取代位置的锰，当平均间距范围为6 - 11 [公式：见原文] 时，发现锰-锰磁相互作用是铁磁性的且很强。当取代位于扶手椅链的次近邻钼位点时，发现铁磁相互作用最强。聚类在能量上是有利的，但它会强烈降低铁磁交换能。此外，在电子性质方面，我们表明，根据掺杂构型，锰掺杂的MoS单层可以将其电子行为从半导体转变为半金属。我们的结果表明，需要在MoS单层上对锰掺杂剂进行有序排列，以增强其潜在的铁磁性。
