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First-Principles Study of the Heterostructure, ZnSb Bilayer/h-BN Monolayer for Thermoelectric Applications
Zakariae Darhi1, Larbi El Farh1, Ravindra Pandey2
1Department of Physics, Mohamed 1st University, Oujda 60000, Morocco.
Materials (Basel, Switzerland)
|January 25, 2025
Summary
Designing a zinc antimonide (ZnSb) bilayer heterostructure with hexagonal boron nitride (h-BN) enhances electron mobility and thermoelectric power factor, showing promise for energy conversion applications.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Nanotechnology
Background:
- Zinc antimonide (ZnSb) is a known thermoelectric material.
- Recent synthesis of ZnSb bilayer presents new material possibilities.
Purpose of the Study:
- Investigate the properties of a vertical van der Waals heterostructure comprising a ZnSb bilayer and an h-BN monolayer.
- Evaluate the electronic, elastic, transport, and thermoelectric characteristics of this novel heterostructure.
Main Methods:
- Utilized density functional theory (DFT) for computational analysis.
- Designed and simulated a ZnSb bilayer/h-BN monolayer van der Waals heterostructure.
Main Results:
- The heterostructure formation significantly improved electron mobility compared to the ZnSb bilayer.
- A reduced bandgap was observed in the heterostructure, boosting the power factor.
- Elastic properties were also analyzed, contributing to a comprehensive understanding.
Conclusions:
- The h-BN supported ZnSb bilayer heterostructure demonstrates enhanced thermoelectric performance.
- This design shows significant potential for advanced thermoelectric energy conversion applications.
