First-principles study of magnetism of 3d transition metals and nitrogen co-doped monolayer MoS2

Long Lin; Yi-Peng Guo; Chao-Zheng He; Hua-Long Tao; Jing-Tao Huang; Wei-Yang Yu; Rui-Xin Chen; Meng-Si Lou; Long-Bin Yan

doi:10.1088/1674-1056/ab9741

Journals >Chinese Physics B >Volume 29 >Issue 9 >Page > Article

Chinese Physics B
Vol. 29, Issue 9, (2020)

First-principles study of magnetism of 3d transition metals and nitrogen co-doped monolayer MoS₂

Long Lin¹, Yi-Peng Guo¹, Chao-Zheng He^2、†, Hua-Long Tao³, Jing-Tao Huang¹, Wei-Yang Yu⁴, Rui-Xin Chen¹, Meng-Si Lou¹, and Long-Bin Yan¹

Author Affiliations

¹Cultivating Base for Key Laboratory of Environment-Friendly Inorganic Materials in Henan Province, School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454000, China

²Institute of Environmental and Energy Catalysis, School of Materials Science and Chemical Engineering, Xi’an Technological University, Xi’an 71001, China

³Liaoning Key Materials Laboratory for Railway, School of Materials Science and Engineering, Dalian Jiaotong University, Dalian 116028, China

⁴School of Physics and Electronic Information Engineering, Henan Polytechnic University, Jiaozuo 5003, China

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DOI: 10.1088/1674-1056/ab9741 Cite this Article

Long Lin, Yi-Peng Guo, Chao-Zheng He, Hua-Long Tao, Jing-Tao Huang, Wei-Yang Yu, Rui-Xin Chen, Meng-Si Lou, Long-Bin Yan. First-principles study of magnetism of 3d transition metals and nitrogen co-doped monolayer MoS₂[J]. Chinese Physics B, 2020, 29(9): Copy Citation Text

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Structure of the supercell used for the calculation, showing top view and side view of (a) intrinsic MoS2, (b) TM-MoS2, (c) (TM, N) co-doped MoS2 and (d) (2Fe, N) co-doped MoS2, respectively. Mo atoms replace Fe atoms, which is indicated by 1–9.

Fig. 1. Structure of the supercell used for the calculation, showing top view and side view of (a) intrinsic MoS₂, (b) TM-MoS₂, (c) (TM, N) co-doped MoS₂ and (d) (2Fe, N) co-doped MoS₂, respectively. Mo atoms replace Fe atoms, which is indicated by 1–9.

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Fig. 1. Band structure of intrinsic MoS₂.

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Fig. 2. TDOS and PDOS for (a) Fe, (b) Co, and (c) Ni-doped MoS₂, calculated by using PBE functional, with Fermi level set to be 0 eV.

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Fig. 2. Band structure for (a) Fe, (b) Co, (c) Ni-doped MoS₂.

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Fig. 3. TDOSs and PDOSs for (a) Fe–N, (b) Co–N, and (c) Ni–N co-doped monolayer MoS₂, with Fermi level set to be 0 eV.

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Fig. 3. Band structure of (a) Fe–N, (b) Co–N, and (c) Ni–N co-doped MoS₂.

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Fig. 4. Band structure of (2Fe, N) co-doped monolayer MoS2: (a) FM, (b) AFM, respectively.

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Fig. 4. TDOSs and PDOSs for (2Fe, N) co-doped monolayer MoS₂, with Fermi level set to be 0 eV.

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Fig. 5. Spin density distribution of (2Fe, N) co-doped MoS₂ in FM coupling, with isovalue set to be 0.02 e/Å³.

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Dopant site	Bond length/Å		Magnetic moments/μ_B
Dopant site	d_{S – Mo}	d_{S – TM}	Total	S	Mo	TM
MoS₂	2.408	–	0.00	0.00	0.00	–
Fe	2.412	2.283	2.02	0.01	0.13	1.17
Co	2.416	2.293	2.93	0.04	0.30	0.86
Ni	2.398	2.405	4.05	0.29	0.16	1.11

Table 1. Calculation results of intrinsic MoS₂ and TM-doped MoS₂, S–Mo, and S–TM bond lengths, and total magnetic moment, and magnetic moment of S, Mo, and TM atoms, respectively.

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Dopant site	d_{TM – N}/Å	Total/μ_B	TM/μ_B	E_form/eV
Dopant site	d_{TM – N}/Å	Total/μ_B	TM/μ_B	Mo-rich	S-rich
Fe	1.965	1.00	0.64	2.64	–0.06
Co	1.975	1.98	0.73	3.91	1.21
Ni	1.939	1.11	0.18	4.72	2.22

Table 2. Calculation results of (TM, N) co-doped MoS₂, TM–N bond length, total magnetic moment, the local magnetic moment of TM atom, and formation energy.

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Configuration	d (Fe–Fe)/Å		ΔE/eV	ΔE_FM/meV	Magnetic moment/μ_B
(a, b)	AFM	FM	ΔE/eV	ΔE_FM/meV	Total	Fe₁	Fe₂	N	Mo	S
(2, 4)	3.286	3.294	–	42.5	3.26	1.77	1.77	–0.03	–0.01	–0.06
(1, 2)	3.428	3.425	–0.48	2.2	3.00	1.96	1.74	–0.09	–0.10	0.00
(2, 6)	5.255	5.275	0.68	–4.8	3.40	2.05	2.05	0.03	–0.01	0.00
(1, 5)	5.495	5.487	0.14	–29.1	3.02	1.87	1.80	–0.06	0.38	–0.05
(3, 8)	5.535	5.508	0.59	–1.1	3.32	1.81	1.78	–0.01	–0.04	0.00
(1, 3)	6.289	6.242	–0.68	64.2	3.47	1.85	1.85	–0.03	0.04	0.00
(3, 7)	6.253	6.280	0.33	–92.3	3.44	2.08	2.03	–0.02	0.01	0.00
(1, 9)	10.923	10.918	0.38	–14.8	3.05	1.84	1.85	–0.08	0.00	0.00

Table 3. Calculation results of 8 configurations for (2Fe, N) co-doped MoS₂. Fe–Fe distance, Δ E, ΔE_FM, total magnetic moment, and magnetic moment of Fe₁, Fe₂, N, Mo, and S atoms, respectively.

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