利用第一性原理, 研究了S空位(VS)和Tc掺杂单层MoS2的电子结构和磁学性质。结果表明, Tc掺杂的单层MoS2是一种具有铁磁性的n型半导体; 与Tc掺杂体系相比, VS的引入不会导致(TcVS)掺杂系统的总磁矩发生显著变化, 且磁矩主要由Tc原子所贡献; 在2Tc掺杂体系中, 通过形成能分析确定出最稳定构型; 2Tc掺杂体系的磁矩为2.048 μB, 主要由两个Tc 原子贡献。通过自旋电荷密度分析表明, (Tc-4d)-(S-3p)-(Mo-4d)-(S-3p)-(Tc-4d)耦合链的形成可能是2Tc掺杂体系发生铁磁耦合的原因。

Using the first-principles theorythe electronic structures and magnetic properties of S vacancies (VS) and Tc-doped monolayer MoS2 were investigated. Results reveal that the Tc-doped monolayer MoS2 is a n-type semiconductor with ferromagnetism. Compared with the Tc-doped systemthe introduction of VS does not lead to a significant change in the total magnetic moment of the (TcVS) co-doped systemand the magnetic moment of the doped system is mainly contributed by the Tc atom. In the 2Tc-doped systemthe most stable configuration was determined by formation energy analysis. The magnetic moment of the 2Tc-doped system is 2048 μB and mainly comes from two Tc atoms. The spin charge density analysis shows that the (Tc-4d)-(S-3p)-(Mo-4d)-(S-3p)-(Tc-4d) coupling chain may be the reason for the ferromagnetic coupling of the 2Tc-doped system.