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Ohmic Contact Fabrication Using a Focused-ion Beam Technique and Electrical Characterization for Layer Semiconductor Nanostructures
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Inducing Half-Metallicity in Monolayer MoSi2N4
Avijeet Ray1, Shubham Tyagi1, Nirpendra Singh2
1Physical Science and Engineering Division (PSE), King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia.
ACS Omega
|November 22, 2021
Summary
Nitrogen vacancies in monolayer MoSi2N4 are energetically favorable and induce half-metallicity, creating magnetic moments for spintronics. These vacancies also allow for effective work function engineering.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Monolayer MoSi2N4 is a recently synthesized 2D material with potential applications.
- Understanding defect properties is crucial for tailoring material functionalities.
Purpose of the Study:
- Investigate the energetic preference and effects of vacancies (N vs. Si) in monolayer MoSi2N4.
- Explore the magnetic properties and work function modulation induced by these vacancies.
Main Methods:
- First-principles calculations were employed to simulate defect behavior.
- Density Functional Theory (DFT) was used to determine vacancy formation energies and electronic structures.
Main Results:
- Nitrogen vacancies are energetically more favorable than silicon vacancies under most conditions.
- Both N and Si vacancies induce half-metallicity, with magnetic moments of 1.0 μB and 2.0 μB, respectively.
- Vacancies significantly alter the work function of the material.
Conclusions:
- Monolayer MoSi2N4 exhibits tunable electronic and magnetic properties through controlled vacancy formation.
- The findings suggest potential applications in spintronics and surface engineering.
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