Defects engineering induced room temperature ferromagnetism in transition metal doped MoS2

Yiren Wang; Li Ting Tseng; Peter P. Murmu; Nina Bao; John Kennedy; Mihail Ionesc; Jun Ding; Kiyonori Suzuki; Sean Li; Jiabao Yi

doi:10.1016/j.matdes.2017.02.037

Defects engineering induced room temperature ferromagnetism in transition metal doped MoS₂

Yiren Wang
, Li Ting Tseng
, Peter P. Murmu
, Nina Bao
, John Kennedy
, Mihail Ionesc
, Jun Ding
, Kiyonori Suzuki
, Sean Li
, Jiabao Yi^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

105 Scopus citations

Abstract

First principle calculations are employed to calculate the electronic structure and magnetic properties of transition-metal doped MoS₂ considering the effects of defect/defect complex. It shows that pure MoS₂ with both Mo and S vacancy are nonmagnetic. Mn, Fe, Co and Ni substitution in Mo site all lead to spin polarized state. Considering defect complex, the results show that (TM_Mo + TM_Mo) defect complex has the lowest formation energy at high S pressure and prefers close to each other except for (Co_Mo + Co_Mo). Experimentally, we doped Mn, Co, Ni and Fe into MoS₂ single crystals. The doping leads to room temperature ferromagnetic ordering and clustering, agreeing well with the first principle calculations.

Original language	English
Pages (from-to)	77-84
Number of pages	8
Journal	Materials and Design
Volume	121
DOIs	https://doi.org/10.1016/j.matdes.2017.02.037
State	Published - 5 May 2017
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2017 Elsevier Ltd

Keywords

2D materials
Defect engineering
Ferromagnetism
First principle calculations

ASJC Scopus subject areas

General Materials Science
Mechanics of Materials
Mechanical Engineering

Access to Document

10.1016/j.matdes.2017.02.037

Cite this

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title = "Defects engineering induced room temperature ferromagnetism in transition metal doped MoS2",

abstract = "First principle calculations are employed to calculate the electronic structure and magnetic properties of transition-metal doped MoS2 considering the effects of defect/defect complex. It shows that pure MoS2 with both Mo and S vacancy are nonmagnetic. Mn, Fe, Co and Ni substitution in Mo site all lead to spin polarized state. Considering defect complex, the results show that (TMMo + TMMo) defect complex has the lowest formation energy at high S pressure and prefers close to each other except for (CoMo + CoMo). Experimentally, we doped Mn, Co, Ni and Fe into MoS2 single crystals. The doping leads to room temperature ferromagnetic ordering and clustering, agreeing well with the first principle calculations.",

keywords = "2D materials, Defect engineering, Ferromagnetism, First principle calculations",

author = "Yiren Wang and Tseng, \{Li Ting\} and Murmu, \{Peter P.\} and Nina Bao and John Kennedy and Mihail Ionesc and Jun Ding and Kiyonori Suzuki and Sean Li and Jiabao Yi",

note = "Publisher Copyright: {\textcopyright} 2017 Elsevier Ltd",

year = "2017",

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doi = "10.1016/j.matdes.2017.02.037",

language = "English",

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TY - JOUR

T1 - Defects engineering induced room temperature ferromagnetism in transition metal doped MoS2

AU - Wang, Yiren

AU - Tseng, Li Ting

AU - Murmu, Peter P.

AU - Bao, Nina

AU - Kennedy, John

AU - Ionesc, Mihail

AU - Ding, Jun

AU - Suzuki, Kiyonori

AU - Li, Sean

AU - Yi, Jiabao

PY - 2017/5/5

Y1 - 2017/5/5

N2 - First principle calculations are employed to calculate the electronic structure and magnetic properties of transition-metal doped MoS2 considering the effects of defect/defect complex. It shows that pure MoS2 with both Mo and S vacancy are nonmagnetic. Mn, Fe, Co and Ni substitution in Mo site all lead to spin polarized state. Considering defect complex, the results show that (TMMo + TMMo) defect complex has the lowest formation energy at high S pressure and prefers close to each other except for (CoMo + CoMo). Experimentally, we doped Mn, Co, Ni and Fe into MoS2 single crystals. The doping leads to room temperature ferromagnetic ordering and clustering, agreeing well with the first principle calculations.

AB - First principle calculations are employed to calculate the electronic structure and magnetic properties of transition-metal doped MoS2 considering the effects of defect/defect complex. It shows that pure MoS2 with both Mo and S vacancy are nonmagnetic. Mn, Fe, Co and Ni substitution in Mo site all lead to spin polarized state. Considering defect complex, the results show that (TMMo + TMMo) defect complex has the lowest formation energy at high S pressure and prefers close to each other except for (CoMo + CoMo). Experimentally, we doped Mn, Co, Ni and Fe into MoS2 single crystals. The doping leads to room temperature ferromagnetic ordering and clustering, agreeing well with the first principle calculations.

KW - 2D materials

KW - Defect engineering

KW - Ferromagnetism

KW - First principle calculations

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DO - 10.1016/j.matdes.2017.02.037

M3 - Article

AN - SCOPUS:85013293345

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