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Large Vertical Piezoelectricity in a Janus Cr2I3F3 Monolayer
Haibo Niu1, Yachao Liu2, Jing Shi1
1Department of Physics, Xi'an Jiaotong University City College, Xi'an 710018, China.
Materials (Basel, Switzerland)
|July 9, 2022
Summary
We propose a novel 2D Janus Cr2I3F3 monolayer with both piezoelectricity and ferromagnetism. This multifunctional material shows potential for advanced nanoscale sensors and spintronic devices.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Nanotechnology
Background:
- Two-dimensional (2D) materials are explored for nanoscale sensors and spintronic devices.
- Experimental synthesis of magnetic CrI3 and piezoelectric Janus MoSSe monolayers motivates new material discovery.
Purpose of the Study:
- Propose a 2D Janus Cr2I3F3 monolayer as a multifunctional material.
- Investigate its structural stability, electronic, magnetic, and piezoelectric properties.
Main Methods:
- Density functional theory (DFT) calculations.
- Systematic investigation of material properties.
- Analysis of polarization mechanism using maximally localized Wannier functions.
Main Results:
- Predicted intrinsic ferromagnetism and piezoelectricity in Janus Cr2I3F3.
- Calculated vertical polarization of -0.155 × 10-10 C/m due to broken symmetry.
- Demonstrated significant piezoelectric response under strain, with coefficients comparable to bulk materials and superior to Mo-based 2D materials.
Conclusions:
- Janus Cr2I3F3 monolayer exhibits both piezoelectricity and ferromagnetism.
- Its remarkable piezoelectric response, mainly from ionic contribution, combined with magnetism, makes it suitable for multifunctional devices.
- Potential applications in integrated piezoelectric and spintronic devices.
