期刊
2D MATERIALS
卷 8, 期 2, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/2053-1583/abd1cc
关键词
magnetism; WSe2; monte carlo; density functional theory (DFT); Curie temperature; Né el temperature
资金
- Department of Defense, Defense Threat Reduction Agency
- National Science Foundation [1802166]
- IMEC's Industrial Affiliation Program
- Eugene McDermott Fellowship program [201806]
- Div Of Electrical, Commun & Cyber Sys
- Directorate For Engineering [1802166] Funding Source: National Science Foundation
Transition metal dichalcogenides intercalated with transition metals are studied as potential dilute magnetic semiconductors. Magnetic properties of WSe2 doped with third-row transition metals are investigated, showing different magnetic ordering based on the dopant type. Favorable intercalation of Ti, Fe, and Co in WSe2 is observed in the presence of W-vacancies.
Transition metal dichalcogenides, intercalated with transition metals, are studied for their potential applications as dilute magnetic semiconductors. We investigate the magnetic properties of WSe2 doped with third-row transition metals (Co, Cr, Fe, Mn, Ti and V). Using density functional theory in combination with Monte Carlo simulations, we obtain an estimate of the Curie or Neel temperature. We find that the magnetic ordering is highly dependent on the dopant type. While Ti and Cr-doped WSe2 have a ferromagnetic ground state, V, Mn, Fe and Co-doped WSe2 are antiferromagnetic in their ground state. For Fe doped WSe2, we find a high Curie-temperature of 327 K. In the case of V-doped WSe2, we find that there are two distinct magnetic phase transitions, originating from a frustrated in-plane antiferromagnetic exchange interaction and a ferromagnetic out-of-plane interaction. We calculate the formation energy and reveal that, in contrast to earlier reports, the formation energy is positive for the intercalated systems studied here. We also show that in the presence of W-vacancies, it becomes favorable for Ti, Fe, and Co to intercalate in WSe2.
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