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Atomic Vacancy Defect, Frenkel Defect and Transition Metals (Sc, V, Zr) Doping in Ti4N3 MXene Nanosheet: A First-Principles Investigation
- Source :
- Applied Sciences, Vol 10, Iss 2450, p 2450 (2020), Applied Sciences, Volume 10, Issue 7
- Publication Year :
- 2020
- Publisher :
- MDPI AG, 2020.
-
Abstract
- Using first-principles calculations based on the density functional theory, the effects of atomic vacancy defect, Frenkel-type defect and transition metal Z (Z = Sc, V and Zr) doping on magnetic and electric properties of the Ti4N3 MXene nanosheet were investigated comprehensively. The surface Ti and subsurface N atomic vacancies are both energetically stable based on the calculated binding energy and formation energy. In addition, the former appears easier than the latter. They can both enhance the magnetism of the Ti4N3 nanosheet. For atom-swapped disordering, the surface Ti-N swapped disordering is unstable, and then the Frenkel-type defect will happen. In the Frenkel-type defect system, the total magnetic moment decreases due to the enhancement of indirect magnetic exchange between surface Ti atoms bridged by the N atom. A relatively high spin polarizability of approximately 70% was detected. Furthermore, the doping effects of transition metal Z (Z = Sc, V and Zr) on Ti4N3 nanosheet are explored. All doped systems are structurally stable and have relatively large magnetism, which is mainly induced by the directed magnetic exchange between surface Z and Ti atoms. Especially in the doped Ti4N3-Sc system, the high spin polarizability is still reserved, suggesting that this doped system can be a potential candidate for application in spintronics.
- Subjects :
- Materials science
Magnetism
Binding energy
doping
02 engineering and technology
010402 general chemistry
lcsh:Technology
01 natural sciences
lcsh:Chemistry
vacancy defect
Vacancy defect
Atom
General Materials Science
lcsh:QH301-705.5
Instrumentation
Nanosheet
Fluid Flow and Transfer Processes
Magnetic moment
Condensed matter physics
Spintronics
lcsh:T
Process Chemistry and Technology
General Engineering
first-principles
Ti4N3 nanosheet
021001 nanoscience & nanotechnology
lcsh:QC1-999
0104 chemical sciences
Computer Science Applications
lcsh:Biology (General)
lcsh:QD1-999
lcsh:TA1-2040
magnetism
Frenkel defect
lcsh:Engineering (General). Civil engineering (General)
0210 nano-technology
lcsh:Physics
Subjects
Details
- ISSN :
- 20763417
- Volume :
- 10
- Database :
- OpenAIRE
- Journal :
- Applied Sciences
- Accession number :
- edsair.doi.dedup.....85a91051cdd6706f4a34ca438205bfb6