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Functionalization of an ionic honeycomb KF monolayer via doping
Huynh Anh Huy1, Duy Khanh Nguyen2, Chu Viet Ha3
1Department of Physics, School of Education, Can Tho University Can Tho City Vietnam.
Nanoscale Advances
|August 28, 2023
Summary
Doping two-dimensional (2D) KF monolayers with N, O, Ca, or Sr induces magnetism and a magnetic semiconductor nature, opening possibilities for d0 spintronic applications.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Two-dimensional (2D) materials offer unique electronic and magnetic properties.
- Doping is a common strategy to tune these properties.
- Potassium fluoride (KF) is an ionic 2D material with potential for functionalization.
Purpose of the Study:
- Investigate the electronic and magnetic properties of pristine and doped KF monolayers.
- Explore the effects of various dopants (N, O, Ca, Sr) on KF.
- Determine the feasibility of KF monolayers for spintronic applications.
Main Methods:
- First-principles calculations based on density functional theory (DFT).
- Phonon dispersion curves and ab initio molecular dynamics (AIMD) for stability analysis.
- Band structure, charge distribution, and Bader charge analysis for electronic properties.
Main Results:
- Pristine KF monolayer exhibits insulating behavior with a large indirect band gap.
- Doping with N, O, Ca, or Sr induces significant magnetization (1.00–2.00 μB).
- Doping creates mid-gap states, transforming the material into a magnetic semiconductor.
Conclusions:
- Doping is an effective method to functionalize the ionic KF monolayer.
- Achieved magnetic semiconductor properties are tunable via dopant choice and codoping.
- Doped KF monolayers show promise as d0 spintronic materials.
