S空位调节扶手型二硫化钼纳米带的电子性质

二硫化钼纳米带按边界结构特征可分为锯齿型和扶手型，在制备过程中，不可避免地会存在一定的缺陷，其中硫空位(VS)最为常见，它将改变纳米结构，进而影响其电子性质。本文采用密度泛函理论来研究S空位对扶手型二硫化钼纳米带性质的影响。计算结果表明：纯扶手型二硫化钼纳米带（AMoS2NRs）为非磁性半导体，但其物性受S空位的位置及浓度所调制。当S空位出现在纳米带内部时，其性质不变。但当S空位在纳米带边缘时，AMoS2NRs被调节成半金属；并随着S空位的浓度的增加，其物性从半金属转变为稀磁半导体。这一有趣的发现将使得低维MoS2纳米材料在自旋电子学上有更宽广的应用。

Electronic Properties of Armchair MoS2 Nanoribbons with S-vacancy Regulation

Two-dimensional MoS2 can be tailored armchair MoS2 nanoribbons (AMoS2NR) and zigzag MoS2 nanoribbons (ZMoS2NR) according to the edge structural feature. There are some defects in the preparation of MoS2 nanoribbons, among which sulfur (S) vacancies are the most typical. In this paper, the effect of S vacancies on the properties of AMoS2NRs is studied by density functional theory. The results show that the pure AMoS2NRs are the non-magnetic semiconductors, but their physical properties are modulated by the position and concentration of S vacancy. When S vacancies are on the edge, its property remains unchanged. However, when the S vacancies are at the edge of nanoribbons, the AMoS2NRs are adjusted into the semi-metals. And when the concentration of s vacancy increases, AMoS2NRs can be changed from semi-metals to diluted magnetic semiconductors.