First-principles study of magnetism of 3d transition metals and nitrogen co-doped monolayer MoS<sub>2</sub>

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

Chinese Physics B, Volume. 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 He2,†, Hua-Long Tao3, Jing-Tao Huang1, Wei-Yang Yu4, Rui-Xin Chen1, Meng-Si Lou1 and Long-Bin Yan1 |Show fewer author(s)

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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Figures & Tables(12)

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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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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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.
Dopant site Bond length/Å Magnetic moments/μ_B
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 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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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.
Dopant site d_{TM – N}/Å Total/μ_B TM/μ_B E_form/eV
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 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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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.

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

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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):

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Paper Information

Received: Apr. 12, 2020

Accepted: --

Published Online: Apr. 29, 2021

The Author Email: He Chao-Zheng (hecz2019@xatu.edu.cn)

DOI:10.1088/1674-1056/ab9741

Topics

Nuclear physics

Particles and fields

Particle and nuclear astrophysics and cosmology

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.

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.

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.

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.

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

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

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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.

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.

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.

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.

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.

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.