Electronic and Magnetic Properties Modulated by Adsorption of 3d Transition Metal Atoms in Monolayer and Bilayer MoS2 Sheets

doi:10.1007/s40195-015-0265-1

Abstract

Abstract:

The adsorption effects of 3d transitional metal (TM) adatoms on electronic and magnetic properties of monolayer and bilayer MoS₂ sheets have been investigated by using first-principle calculations based on the density functional theory. The calculated results suggest that both monolayer and bilayer MoS₂ sheets have power abilities of absorbing 3d TM atoms. The interlayer adsorption of bilayer MoS₂ is relatively more stable than the surface adsorption of monolayer MoS₂. The 3d TM adatoms and the neighboring S atoms behave a clear covalent-binding character. It was found that TM adatoms induce certain impurity states within the band gap of the pristine MoS₂ sheet which result in the systems magnetically semiconducting or half metallic. The adsorbed systems for Cr and Co on the surface of monolayer MoS₂ sheet, as well as Sc, Cr and Fe in the interlayer of bilayer MoS₂ sheet exhibit half-metallic behavior. And the other 3d TM-adsorbed systems are magnetic semiconductor except for Ni species.

Key words: Transition, metals, Adsorption, Ab, initio, calculation

Xue-Qing Wang, Wei-Guang Chen, Zhi-Li Zhu, Yu Jia. Electronic and Magnetic Properties Modulated by Adsorption of 3d Transition Metal Atoms in Monolayer and Bilayer MoS₂ Sheets[J]. Acta Metallurgica Sinica (English Letters), 2015, 28(6): 793-798.

Figures/Tables 6

References 29

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Atom	Site	E (eV)	Bond length (Å)	Height (Å)	M (μ_B)
Sc	T _Mo	-2.18	2.43 (3)	1.61	0.88
	T _S	-1.17	2.42 (1)	2.42	1.19
	H	-1.68	2.29 (3)	1.39	0.59
Ti	T _Mo	-2.53	2.10 (3)	1.05	1.81
	T _S	-1.30	2.23 (1)	2.23	2.17
	H	-1.59	2.15 (3)	1.13	1.49
V	T _Mo	-2.27	2.41 (3)	1.31	2.78
	T _S	-1.02	2.14 (1)	2.14	3.23
	H	-1.25	2.09 (3)	1.03	2.57
Cr	T _Mo	-0.62	2.18 (3)	1.19	4.00
	T _S	-0.12	2.07 (1)	2.07	6.00
	H	-0.38	2.06 (3)	0.97	4.00
Mn	T _Mo	-0.61	2.14 (3)	1.12	3.00
	T _S	-0.11	2.03 (1)	2.03	5.00
	H	-0.47	2.06 (3)	0.96	3.00
Fe	T _Mo	-2.01	2.12 (3)	1.04	2.01
	T _S	-0.61	1.98 (1)	1.98	3.11
	H	-1.48	2.05 (3)	0.94	1.99
Co	T _Mo	-2.72	2.09 (3)	1.03	1.00
	T _S	-1.12	1.97 (1)	1.97	1.32
	H	-2.14	2.06 (3)	0.92	0.99
Ni	T _Mo	-3.29	2.10 (3)	1.11	0.00
	T _S	-1.76	1.96 (1)	1.96	0.00
	H	-2.74	2.09 (3)	1.02	0.00

Atom	Site	E (eV)	Bond length (Å)	Height (Å)	M (μ_B)
Sc	T _Mo	-2.18	2.43 (3)	1.61	0.88
	T _S	-1.17	2.42 (1)	2.42	1.19
	H	-1.68	2.29 (3)	1.39	0.59
Ti	T _Mo	-2.53	2.10 (3)	1.05	1.81
	T _S	-1.30	2.23 (1)	2.23	2.17
	H	-1.59	2.15 (3)	1.13	1.49
V	T _Mo	-2.27	2.41 (3)	1.31	2.78
	T _S	-1.02	2.14 (1)	2.14	3.23
	H	-1.25	2.09 (3)	1.03	2.57
Cr	T _Mo	-0.62	2.18 (3)	1.19	4.00
	T _S	-0.12	2.07 (1)	2.07	6.00
	H	-0.38	2.06 (3)	0.97	4.00
Mn	T _Mo	-0.61	2.14 (3)	1.12	3.00
	T _S	-0.11	2.03 (1)	2.03	5.00
	H	-0.47	2.06 (3)	0.96	3.00
Fe	T _Mo	-2.01	2.12 (3)	1.04	2.01
	T _S	-0.61	1.98 (1)	1.98	3.11
	H	-1.48	2.05 (3)	0.94	1.99
Co	T _Mo	-2.72	2.09 (3)	1.03	1.00
	T _S	-1.12	1.97 (1)	1.97	1.32
	H	-2.14	2.06 (3)	0.92	0.99
Ni	T _Mo	-3.29	2.10 (3)	1.11	0.00
	T _S	-1.76	1.96 (1)	1.96	0.00
	H	-2.74	2.09 (3)	1.02	0.00

Atom	E (eV)	Bond length (Å)	Height (Å)	M (μ_B)
Sc	-3.37	2.48 (3)/2.49 (1)	1.69/2.49	0.73
Ti	-3.84	2.37 (3)/2.36 (1)	1.51/2.36	1.62
V	-3.35	2.26 (3)/2.25 (1)	1.65/2.25	2.52
Cr	-1.91	2.22 (3)/2.25 (1)	1.26/2.25	4.01
Mn	-1.76	2.19 (3)/2.26 (1)	1.21/2.26	3.00
Fe	-3.07	2.18 (3)/2.23 (1)	1.19/2.23	2.00
Co	-3.87	2.15 (3)/2.29 (1)	1.15/2.29	0.83
Ni	-4.17	2.19 (3)/2.26 (1)	1.22/2.26	0.00

Atom	E (eV)	Bond length (Å)	Height (Å)	M (μ_B)
Sc	-3.37	2.48 (3)/2.49 (1)	1.69/2.49	0.73
Ti	-3.84	2.37 (3)/2.36 (1)	1.51/2.36	1.62
V	-3.35	2.26 (3)/2.25 (1)	1.65/2.25	2.52
Cr	-1.91	2.22 (3)/2.25 (1)	1.26/2.25	4.01
Mn	-1.76	2.19 (3)/2.26 (1)	1.21/2.26	3.00
Fe	-3.07	2.18 (3)/2.23 (1)	1.19/2.23	2.00
Co	-3.87	2.15 (3)/2.29 (1)	1.15/2.29	0.83
Ni	-4.17	2.19 (3)/2.26 (1)	1.22/2.26	0.00

Electronic and Magnetic Properties Modulated by Adsorption of 3d Transition Metal Atoms in Monolayer and Bilayer MoS₂ Sheets

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