Pan Jing, Wang Rui, Zhou Xiaoyu, Zhong Jiansheng, Xu Xiaoyong, Hu Jingguo
College of Physics Science and Technology, Yangzhou University, Yangzhou, 225002, China.
Phys Chem Chem Phys. 2017 Sep 20;19(36):24594-24604. doi: 10.1039/c7cp03151c.
The electronic structure, magnetic properties and stability of transition-metal (TM) doped armchair MoS nanoribbons (AMoSNRs) with full hydrogen passivation have been investigated using density functional theory. The hydrogen passivated AMoSNRs are non-magnetic semiconductors, but TM doping can make the AMoSNRs display diverse characteristics (such as non-magnetic metal, magnetic semiconductor, non-magnetic semiconductor and semi-metal properties), in which a transition of the electronic and magnetic properties is observed. Electronic structure analysis shows that the magnetism of the TM-doped AMoSNRs is concentrated on the TM dopant and the edge Mo atoms, which mainly comes from the competition between the exchange splitting and crystal-field splitting. More importantly, Mn-doped AMoSNRs may be good candidates for spintronic devices due to their good ferromagnetism with long-range FM magnetic coupling, reliable Curie temperature and high stability. These interesting findings on AMoSNRs may open the possibility of their application in nanodevices and spintronic devices based on low-dimensional nanostructures.
利用密度泛函理论研究了具有完全氢钝化的过渡金属（TM）掺杂扶手椅型MoS纳米带（AMoSNRs）的电子结构、磁性和稳定性。氢钝化的AMoSNRs是非磁性半导体，但TM掺杂可使AMoSNRs呈现出多种特性（如非磁性金属、磁性半导体、非磁性半导体和半金属特性），其中观察到电子和磁性特性的转变。电子结构分析表明，TM掺杂的AMoSNRs的磁性集中在TM掺杂剂和边缘Mo原子上，这主要源于交换分裂和晶体场分裂之间的竞争。更重要的是，Mn掺杂的AMoSNRs由于其良好的铁磁性、长程FM磁耦合、可靠的居里温度和高稳定性，可能是自旋电子器件的良好候选材料。这些关于AMoSNRs的有趣发现可能为其在基于低维纳米结构的纳米器件和自旋电子器件中的应用开辟可能性。
