School of Physics and Optoelectronic, Hunan Key Laboratory for Micro-Nano Energy Materials and Devices, Xiangtan University, Hunan 411105, P. R. China.
Phys Chem Chem Phys. 2018 Jun 27;20(25):17387-17392. doi: 10.1039/c8cp02232a.
We have studied the stable geometries, band structures and magnetic properties of transition-metal (V, Cr, Mn, Fe, Co and Ni) atoms absorbed on MoS2/h-BN heterostructure systems by first-principles calculations. By comparing the adsorption energies, we find that the adsorbed transition metal (TM) atoms prefer to stay on the top of Mo atoms. The results of the band structure without spin-orbit coupling (SOC) interaction indicate that the Cr-absorbed systems behave in a similar manner to metals, and the Co-absorbed system exhibits a half-metallic state. We also deduce that the V-, Mn-, Fe-absorbed systems are semiconductors with 100% spin polarization at the HOMO level. The Ni-absorbed system is a nonmagnetic semiconductor. In contrast, the Co-absorbed system exhibits metallic state, and the bandgap of V-absorbed system decreases slightly according to the SOC calculations. In addition, the magnetic moments of all the six TM atoms absorbed on the MoS2/h-BN heterostructure systems decrease when compared with those of their free-standing states.
我们通过第一性原理计算研究了过渡金属（V、Cr、Mn、Fe、Co 和 Ni）原子吸附在 MoS2/h-BN 异质结构系统上的稳定几何形状、能带结构和磁性能。通过比较吸附能，我们发现吸附的过渡金属（TM）原子更喜欢留在 Mo 原子的顶部。没有自旋轨道耦合（SOC）相互作用的能带结构结果表明，Cr 吸附的体系表现出类似金属的行为，而 Co 吸附的体系表现出半金属态。我们还推断 V、Mn、Fe 吸附的体系是具有 100%自旋极化的半导体，在 HOMO 能级。Ni 吸附的体系是非磁性半导体。相比之下，Co 吸附的体系呈现金属态，而根据 SOC 计算，V 吸附体系的能隙略有减小。此外，与自由态相比，所有六个 TM 原子吸附在 MoS2/h-BN 异质结构系统上的磁矩都减小了。
