Ab initio study of electronic and magnetic properties in Ni-doped WS2 monolayer
被引:24
作者:
Luo, Min
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Shang Hai Jian Qiao Univ, Dept Elect Engn, Shanghai 201306, Peoples R ChinaShang Hai Jian Qiao Univ, Dept Elect Engn, Shanghai 201306, Peoples R China
Luo, Min
[1
]
Hao, Shen Yu
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East China Normal Univ, Key Lab Polar Mat & Devices, Shanghai 200241, Peoples R ChinaShang Hai Jian Qiao Univ, Dept Elect Engn, Shanghai 201306, Peoples R China
Hao, Shen Yu
[2
]
Ling, Yin Tai
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East China Normal Univ, Key Lab Polar Mat & Devices, Shanghai 200241, Peoples R China
Nantong Univ, Sch Elect & Informat, Nantong 226019, Peoples R ChinaShang Hai Jian Qiao Univ, Dept Elect Engn, Shanghai 201306, Peoples R China
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
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/).
机构:
KAUST, PSE Div, Thuwal 239556900, Saudi ArabiaKAUST, PSE Div, Thuwal 239556900, Saudi Arabia
Cheng, Y. C.
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Zhu, Z. Y.
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KAUST, PSE Div, Thuwal 239556900, Saudi ArabiaKAUST, PSE Div, Thuwal 239556900, Saudi Arabia
Zhu, Z. Y.
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Mi, W. B.
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机构:
Tianjin Univ, Fac Sci, Inst Adv Mat Phys, Tianjin Key Lab Low Dimens Mat Phys & Preparing T, Tianjin 300072, Peoples R ChinaKAUST, PSE Div, Thuwal 239556900, Saudi Arabia
Mi, W. B.
;
Guo, Z. B.
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KAUST, Core Labs, Thuwal 239556900, Saudi ArabiaKAUST, PSE Div, Thuwal 239556900, Saudi Arabia
Guo, Z. B.
;
Schwingenschloegl, U.
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KAUST, PSE Div, Thuwal 239556900, Saudi ArabiaKAUST, PSE Div, Thuwal 239556900, Saudi Arabia
机构:
KAUST, PSE Div, Thuwal 239556900, Saudi ArabiaKAUST, PSE Div, Thuwal 239556900, Saudi Arabia
Cheng, Y. C.
;
Zhu, Z. Y.
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机构:
KAUST, PSE Div, Thuwal 239556900, Saudi ArabiaKAUST, PSE Div, Thuwal 239556900, Saudi Arabia
Zhu, Z. Y.
;
Mi, W. B.
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机构:
Tianjin Univ, Fac Sci, Inst Adv Mat Phys, Tianjin Key Lab Low Dimens Mat Phys & Preparing T, Tianjin 300072, Peoples R ChinaKAUST, PSE Div, Thuwal 239556900, Saudi Arabia
Mi, W. B.
;
Guo, Z. B.
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h-index: 0
机构:
KAUST, Core Labs, Thuwal 239556900, Saudi ArabiaKAUST, PSE Div, Thuwal 239556900, Saudi Arabia
Guo, Z. B.
;
Schwingenschloegl, U.
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KAUST, PSE Div, Thuwal 239556900, Saudi ArabiaKAUST, PSE Div, Thuwal 239556900, Saudi Arabia