Yang Guang, Yang Yanmin, Ma Hongran, Mao Xiujuan, Li Congcong, Li Jie, Zhang Qiang, Zhang Zhidong, Yin Fuxing, Li Jia
School of Science, Hebei University of Technology, Tianjin 300401, People's Republic of China.
Nanotechnology. 2018 Mar 16;29(11):115201. doi: 10.1088/1361-6528/aaa80d.
The structural, electronic and magnetic properties of Cr, Mn, Fe, Co and Ni-doped bilayer WSe are predicted by using first principles calculations. The doped transition-metal (TM) atoms show a covalent-binding with the nearest Se atoms. The calculated electronic structures reveal that the TM Cr, Mn, Fe and Co-doped bilayer WSe exhibits a half-metallic character with a 100% spin polarization at the Fermi level, and the reason is ascribed to the strong hybridization peak between the transition metals and the parent W and Se atoms. The Ni-doped bilayer WSe is still a semiconductor with nonmagnetism. The Fe-doped system has a robust stability of half-metallicity because there are three connected states peak spanning the Fermi level. The doping of Cr, Mn, Fe and Co atoms leads to a prominent total magnetism (0.93-3.65 [Formula: see text] moment per unit cell), and an induced ∼0.3 [Formula: see text] moment in parent W atoms is found in addition to the main contribution of TM atomic magnetism (0.71-3.33 [Formula: see text] moment per atom). The predicted Cr, Mn, Fe and Co-doped bilayer WSe should be the candidate materials for spintronic devices due to their magnetic and half-metallic nature.
采用第一性原理计算预测了Cr、Mn、Fe、Co和Ni掺杂双层WSe的结构、电子和磁性特性。掺杂的过渡金属（TM）原子与最近的Se原子表现出共价结合。计算得到的电子结构表明，TM Cr、Mn、Fe和Co掺杂的双层WSe在费米能级处呈现出100%自旋极化的半金属特性，其原因归因于过渡金属与母体W和Se原子之间强烈的杂化峰。Ni掺杂的双层WSe仍然是一种非磁性半导体。Fe掺杂体系具有稳健的半金属稳定性，因为有三个连接态峰跨越费米能级。Cr、Mn、Fe和Co原子的掺杂导致显著的总磁性（每单位晶胞0.93 - 3.65 [公式：见原文]磁矩），除了TM原子磁性的主要贡献（每个原子0.71 - 3.33 [公式：见原文]磁矩）外，还在母体W原子中发现了约0.3 [公式：见原文]磁矩的诱导。预测的Cr、Mn、Fe和Co掺杂双层WSe因其磁性和半金属性质应是自旋电子器件的候选材料。
