Sagynbaeva Myskal, Panigrahi Puspamitra, Yunguo Li, Ramzan Muhammad, Ahuja Rajeev
Nanotechnology. 2014 Apr 25;25(16):165703. doi: 10.1088/0957-4484/25/16/165703.
Using density functional theory (DFT), we report the modulated electronic and magnetic properties of MoS2 nanoribbon by passivating the ribbon edges with H and C separately. For the modeled symmetric MoS2 nanoribbon with a zig-zag type edge, one side is terminated at Mo and the other side is terminated at S. For the zig-zag type, we have studied two ribbons of width ~3 Å and 6 Å respectively. Both of these pristine zig-zag type nanoribbons are found to be metallic and also ferromagnetic. However, the increase in the ribbon width results in a decrease in the net magnetic moment of the nanoribbon. Thereafter, we study the modulated electronic and magnetic properties of the nanoribbon of ~3 Å width by saturating the ribbon edges with H and C. In one case, by passivating the zig-zag type ribbon with H at the S terminated edge, we find a net increase in magnetic moment of the ribbon when compared with the pristine one. Furthermore, when the ribbon is passivated with H at both of the edges, the net magnetic moment shows a decreasing trend. In another case, the zig-zag nanoribbon is passivated with C in a similar fashion to H and we find with one edge passivation the net magnetic moment of the ribbon decreases, whereas with both edges C passivated the ribbon magnetism increases significantly. However, the nanoribbon modeled with the armchair type of edge and terminated with Mo at both sides is found to be non-magnetic and semiconducting. Passivating the armchair type nanoribbon with H and C, we find the band gap shows an increasing trend when going from one side to both sides passivation. In all cases, the armchair type nanoribbons show non-magnetic behavior.
利用密度泛函理论（DFT），我们分别通过用H和C钝化边缘来报告MoS2纳米带的调制电子和磁性特性。对于具有锯齿形边缘的对称MoS2纳米带模型，一侧以Mo终止，另一侧以S终止。对于锯齿形类型，我们分别研究了宽度约为3 Å和6 Å的两条纳米带。发现这两条原始锯齿形纳米带都是金属性的，并且也是铁磁性的。然而，纳米带宽度的增加导致纳米带净磁矩的减小。此后，我们通过用H和C使宽度约为3 Å的纳米带边缘饱和来研究其调制电子和磁性特性。在一种情况下，通过在S终止边缘用H钝化锯齿形纳米带，我们发现与原始纳米带相比，纳米带的磁矩有净增加。此外，当纳米带的两侧都用H钝化时，净磁矩呈现下降趋势。在另一种情况下，锯齿形纳米带以与H类似的方式用C钝化，我们发现单边缘钝化时纳米带的净磁矩减小，而两侧都用C钝化时纳米带的磁性显著增加。然而，以扶手椅形边缘建模且两侧都以Mo终止的纳米带被发现是非磁性的且是半导体性的。用H和C钝化扶手椅形纳米带时，我们发现从一侧钝化到两侧钝化时带隙呈现增加趋势。在所有情况下，扶手椅形纳米带都表现出非磁性行为。
