期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 18, 期 10, 页码 7163-7168出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cp07548c
关键词
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资金
- NSAF Joint Foundation of China [U1330103]
- National Natural Science Foundation of China [51201026]
- Fundamental Research Funds for the Central Universities of China [ZYGX2011J038]
- Prof. Xiao Liu's Scientific Research Starting Funding of Young Qianren Plan [A10002010401005]
- Scientific Research Starting Funding of University of Electronic Science and Technology of China [Y02002010401085]
- Australian Research Council Discovery Program [DP150103006, DP140104373]
We have systematically investigated the effects of different vacancy defects in 2D d(0) materials SnS2 and ZrS2 using first principles calculations. The theoretical results show that the single cation vacancy and the vacancy complex like V-SnS6 can induce large magnetic moments (3-4 mu(B)) in these single layer materials. Other defects, such as V-SnS3, V-S, V-ZrS3 and V-ZrS6, can result in n-type conductivity. In addition, the ab initio studies also reveal that the magnetic and conductive properties from the cation vacancy and the defect complex V-SnS6 can be modified using the compressive/tensile strain of the in-plane lattices. Specifically, the V-Zr doped ZrS2 monolayer can be tuned from a ferromagnetic semiconductor to a metallic/half-metallic material with decreasing/increasing magnetic moments depending on the external compressive/tensile strains. On the other hand, the semiconducting and magnetic properties of V-Sn doped SnS2 is preserved under different lattice compression and tension. For the defect complex like V-SnS6, only the lattice compression can tune the magnetic moments in SnS2. As a result, by manipulating the fabrication parameters, the magnetic and conductive properties of SnS2 and ZrS2 can be tuned without the need for chemical doping.
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