Ab initio study of electronic and magnetic properties in Ni-doped WS2 monolayer

被引:24
作者
Luo, Min [1 ]
Hao, Shen Yu [2 ]
Ling, Yin Tai [2 ,3 ]
机构
[1] Shang Hai Jian Qiao Univ, Dept Elect Engn, Shanghai 201306, Peoples R China
[2] East China Normal Univ, Key Lab Polar Mat & Devices, Shanghai 200241, Peoples R China
[3] Nantong Univ, Sch Elect & Informat, Nantong 226019, Peoples R China
关键词
SINGLE-LAYER MOS2; FERROMAGNETISM; MODEL;
D O I
10.1063/1.4961468
中图分类号
TB3 [工程材料学];
学科分类号
0805 ; 080502 ;
摘要
The magnetic properties of Ni-doped WS2 monolayer are investigated using first-principles method. The results indicate that both one-Ni-doped and the nearest two-Ni-doped systems are magnetic. The p-d hybridization between the Ni atom and its neighboring S atoms results in the ferromagnetic interaction of the Ni-doped WS2 monolayer. The antiferromagnetic coupling is observed with increasing Ni-Ni distance which can be explained by two-impurity Haldane-Anderson model using quantum Monte Carlo method. Our studies show that the nearest two Ni-doped WS2 monolayers to be candidates for two-dimensional transition-metal nanosheets. Moreover, we discussed the differences in the formation energy between W-rich and S-rich conditions. Our results also predict that it would be easier to incorporate Ni atoms into a S-rich WS2 monolayer in the experiment. (C) 2016 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
引用
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页数:7
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