Yang Qiang, Kou Liangzhi, Hu Xiaohui, Wang Yifeng, Lu Chunhua, Krasheninnikov Arkady V, Sun Litao
College of Materials Science and Engineering, Nanjing Tech University, Nanjing 211816, People's Republic of China.
School of Chemistry, Physics and Mechanical Engineering Faculty, Queensland University of Technology, Garden Point Campus, Brisbane, QLD 4001, Australia.
J Phys Condens Matter. 2020 Jun 17;32(36). doi: 10.1088/1361-648X/ab9052.
The realization of spin gapless semiconductor (SGS) and half-metal (HM) behavior in two-dimensional (2D) transition metal (TM) dichalcogenides is highly desirable for their applications in spintronic devices. Here, using density functional theory calculations, we demonstrate that Fe, Co, Ni substitutional impurities can not only induce magnetism in MoSemonolayer, but also convert the semiconducting MoSeto SGS/HM system. We also study the effects of mechanical strain on the electronic and magnetic properties of the doped monolayer. We show that for all TM impurities we considered, the system exhibits the robust SGS/HM behavior regardless of biaxial strain values. Moreover, it is found that the magnetic properties of TM-MoSecan effectively be tuned under biaxial strain by controlling the spin polarization of the 3orbitals of Fe, Co, Ni atoms. Our findings offer a new route to designing the SGS/HM properties and modulating magnetic characteristics of the TM-MoSesystem and may also facilitate the implementation of SGS/HM behavior and realization of spintronic devices based on other 2D materials.
在二维（2D）过渡金属（TM）二硫属化物中实现自旋无隙半导体（SGS）和半金属（HM）行为对于其在自旋电子器件中的应用非常有吸引力。在此，我们使用密度泛函理论计算表明，铁、钴、镍替代杂质不仅可以在单层MoSe中诱导磁性，还能将半导体MoSe转变为SGS/HM系统。我们还研究了机械应变对掺杂单层的电子和磁性性质的影响。我们表明，对于我们考虑的所有TM杂质，无论双轴应变值如何，该系统都表现出稳健的SGS/HM行为。此外，发现通过控制铁、钴、镍原子的3轨道的自旋极化，TM-MoSe的磁性在双轴应变下可以有效地被调节。我们的发现为设计TM-MoSe系统的SGS/HM性质和调制磁特性提供了一条新途径，也可能有助于实现SGS/HM行为以及基于其他二维材料的自旋电子器件的实现。
