title: Tweaking the magnetism of MoS2 nanoribbon with hydrogen and carbon passivation.
abstract: 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.
authors.forename: Myskal
authors.initials: M
authors.lastname: Sagynbaeva
authors.forename: Puspamitra
authors.initials: P
authors.lastname: Panigrahi
authors.forename: Li
authors.initials: L
authors.lastname: Yunguo
authors.forename: Muhammad
authors.initials: M
authors.lastname: Ramzan
authors.forename: Rajeev
authors.initials: R
authors.lastname: Ahuja