Defective ZrSe₂: a promising candidate for spintronics applications

Area of Science:

• Materials Science
• Condensed Matter Physics
• Nanotechnology

Background:

• Monolayer transition metal dichalcogenides like ZrSe2 are explored for electronic applications.
• Pristine ZrSe2 is non-magnetic, limiting its use in spintronic devices.
• Understanding defect impacts is crucial for tailoring material properties.

Purpose of the Study:

• Investigate the electronic and magnetic properties of monolayer ZrSe2 nanoribbons with point defects.
• Analyze the influence of Zr and Se vacancies on magnetic moments and spin density distribution.
• Evaluate the effect of defects on carrier transport and device performance for spintronics.

Main Methods:

• Density functional theory (DFT) calculations for hydrogen-terminated zigzag and armchair ZrSe2 nanoribbons.
• Simulation of various point defects: Zr vacancies, Se vacancies, and combined vacancies.
• Carrier transport calculations to analyze current-voltage characteristics and device behavior.

Main Results:

• All defective ZrSe2 nanoribbons exhibit ferromagnetic behavior, unlike pristine non-magnetic ZrSe2.
• Zr and Se vacancies significantly alter magnetic moments, with specific defects inducing large moments (e.g., 6.34 µB in zigzag, 5.52 µB in armchair).
• Spin-polarized current-voltage characteristics show negative differential resistance (NDR); defects enhance current in zigzag and create multiple NDR peaks in armchair devices.

Conclusions:

• Defective ZrSe2 nanoribbons are promising for spintronics due to induced ferromagnetism and tunable electronic properties.
• The type and location of vacancies critically influence magnetic properties and device performance.
• Results provide valuable insights and practical guidance for experimental realization of ZrSe2-based spintronic devices.