文献类型：期刊文献

英文题名：First-principles study of monolayer MoS2 with deficient and excessive Mon and Sn (n = -3 → 3) clusters on 5 × 5 supercells

作者：Wu, Zhaolong[1]; Wang, Yuyi[1]; Ye, Yuezhen[1]; Feng, Jinming[1]; Zhang, Meng[1]; Luo, Youhua[1]; He, Liming[1]; Cao, Wei[2]

机构：[1] Department of Physics, East China University of Science and Technology, Shanghai, 200237, China; [2] Nano and Molecular Systems Research Unit, University of Oulu, P.O. Box 3000, FIN-90014, Finland

年份：2016

卷号：121

起止页码：124

外文期刊名：Computational Materials Science

收录：EI(收录号：20162002395684)

语种：英文

外文关键词：Crystal impurities - Doping (additives) - Molecular dynamics - Calculations - Energy gap - Layered semiconductors - Monolayers

摘要：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 Mon and Sn (n = -3 → 3) clusters on 5 × 5 supercells, with more emphasis on the n > 0 cases. The Xn@MoS2 (X = Mo or S, n = -3 → 3) systems can keep intrinsic monolayer form. When n > 0, most Xn clusters prefer to be adsorbed on the host. However, the Mon (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 Mo1@MoS2 and Mo3@MoS2 possess 3 μB. All bandgaps in the defective complexes are lower than the pristine host, with a transition from direct to an indirect bandgap in Mon@MoS2 (n = -3, -1, 3) and in Sn@MoS2 (n = -3, -2 -1). The Mon@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. ? 2016 Elsevier B.V. All rights reserved.