First-principles study of monolayer MoS2 with deficient and excessive Mon and Sn (n =-3 → 3) clusters on 5 x 5 supercells

Unique structural and electric properties of inorganic layered crystals (ILCs) have enlarged their functions as hosting matrixes in material manipulations. While most doping routes were carried out via introducing hetero dopants into the ILC compounds, doping with their component elements or element clusters is scarcely reported. Here, we demonstrated a first-principles investigation of the ILC MoS2 monolayer decorated with deficient and excessive Mo-n and S-n (n = -3 -> 3) clusters on 5 x 5 supercells, with more emphasis on the n > 0 cases. The X-n@MoS2 (X = Mo or S, n = -3 -> 3) systems can keep intrinsic monolayer form. When n > 0, most X-n clusters prefer to be adsorbed on the host. However, the Mo-n (n = 2, 3) clusters will extrude one S atom from the host, forming new SMo2 and SMo3 clusters above the slab. System magnetism was inherited from cluster dopants, and the Mo-1@MoS2 and Mo-3@MoS2 possess 3 mu B. All bandgaps in the defective complexes are lower than the pristine host, with a transition from direct to an indirect bandgap in Mo-n@MoS2 (n = -3, -1, 3) and in S-n@MoS2 (n = -3, -2 -1). The Mo-n@MoS2 (n > 0) systems are stable at room temperature according to molecular dynamic simulations. Combining the 0D isoelement clusters to the 2D layered hosts, the present work offers a possible manipulation strategy to boost semiconductive ILCs applications in magnetics without needs of introducing hetero impurities. (C) 2016 Elsevier B.V. All rights reserved.