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Band structure engineering of NiS2 monolayer by transition metal doping
- Source :
- Scientific Reports, Vol 11, Iss 1, Pp 1-10 (2021)
- Publication Year :
- 2021
- Publisher :
- Springer Science and Business Media LLC, 2021.
-
Abstract
- By using density functional theory calculations, we have studied the effects of V-, Cr-, Mn-, Fe- and Co-doped on the electronic and magnetic properties of the 1T-NiS2 monolayer. The results show that pure 1T-NiS2 monolayer is a non-magnetic semiconductor. Whereas depending on the species of transition metal atom, the substituted 1T-NiS2 monolayer can become a magnetic semiconductor (Mn-doped), half-metal (V- and Fe-doped) and magnetic (Cr-doped) or non-magnetic (Co-doped) metal. The results indicate that the magnetism can be controlled by the doping of 3d transition metal atoms on the monolayer. In this paper, the engineering of the electric and magnetic properties of 1T-NiS2 monolayer is revealed. It is clear that it could have a promising application in new nanoelectronic and spintronic devices.
- Subjects :
- Multidisciplinary
Materials science
Spintronics
Condensed matter physics
Magnetism
Science
Doping
02 engineering and technology
Magnetic semiconductor
010402 general chemistry
021001 nanoscience & nanotechnology
01 natural sciences
0104 chemical sciences
Condensed Matter::Materials Science
Transition metal
Condensed Matter::Superconductivity
Monolayer
Medicine
Condensed Matter::Strongly Correlated Electrons
Density functional theory
0210 nano-technology
Electronic band structure
Subjects
Details
- ISSN :
- 20452322
- Volume :
- 11
- Database :
- OpenAIRE
- Journal :
- Scientific Reports
- Accession number :
- edsair.doi.dedup.....10313cc56c68c26494ca5c7ab5197c22