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Insight into the stacking effect on shifted patterns of bilayer phosphorene: a comprehensive first-principles study
1Department of Physics and Astronomy, University of Louisville, Louisville, KY 40292, United States of America.
Nanotechnology
|January 10, 2024
Summary
Interlayer interactions in bilayer phosphorene significantly control its electronic properties. Shifting layers tunes the bandgap and induces polarization, making it promising for nanoelectronics.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Understanding interlayer interactions is key to controlling bilayer phosphorene properties.
- First-principles studies are essential for investigating nanoscale material behavior.
Purpose of the Study:
- To comprehensively study the effect of interlayer interactions on the structural and electronic properties of shifted bilayer phosphorene.
- To explore the correlation between potential energy surface, interlayer distance, and stacking configurations.
- To investigate the tunability of the electronic bandgap and charge distribution through stacking engineering.
Main Methods:
- First-principles calculations were employed to simulate bilayer phosphorene under relative translation.
- Potential energy surfaces and energy barriers for various stacking configurations were analyzed.
- Electronic band structures and charge distributions were computed for different shifted patterns.
Main Results:
- A direct correlation between potential energy surface and interlayer distance was found, with shorter distances leading to lower energy.
- Stable, metastable, and transition states were identified for specific stacking configurations (AB, Aδ, TS) with low energy barriers.
- High energy barriers were observed for AA, AB', and AA' stacking configurations along different pathways.
- Anisotropic electronic bandgap behavior (0.69-1.22 eV) was observed, with a transition from indirect to direct bandgap upon shifting.
- Orbital hybridization induced charge redistribution and strong polarization, with electron depletion and accumulation at the interface.
Conclusions:
- Stacking engineering offers a method to tune the electronic bandgap of bilayer phosphorene.
- The observed polarization and charge redistribution are significant for understanding interfacial phenomena.
- Shifted bilayer phosphorene exhibits potential as a versatile material for nanoelectronic applications, termed 'shiftronics'.
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