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Low-Energy Phases of Bi Monolayer Predicted by Structure Search in Two Dimensions
Sobhit Singh1,2, Zeila Zanolli3,4, Maximilian Amsler5
1Department of Physics and Astronomy , West Virginia University , Morgantown , West Virginia 26505 , United States.
The Journal of Physical Chemistry Letters
|November 5, 2019
Summary
Researchers discovered new bismuth (Bi) monolayer phases using computational methods. These unique structures exhibit diverse electronic properties, including metallic and semiconducting behaviors, and topological features.
Area of Science:
- Condensed Matter Physics
- Materials Science
- Computational Chemistry
Background:
- Bismuth (Bi) is a heavy element with unique electronic properties.
- Quasi-two-dimensional materials offer novel physical phenomena.
- Understanding monolayer structures is crucial for advanced applications.
Purpose of the Study:
- To explore the configurational space of bismuth in quasi-two dimensions.
- To identify stable and metastable forms of monolayer Bi.
- To investigate the electronic and topological properties of predicted Bi phases.
Main Methods:
- Employing an ab-initio structure search algorithm.
- Utilizing a confinement potential to define monolayer thickness.
- Performing electronic structure calculations.
Main Results:
- Identified three new stable/metastable phases (α, β, γ) of monolayer Bi.
- Characterized diverse electronic properties: metallic (α, γ) and semiconducting (puckered monoclinic, buckled hexagonal, β).
- Predicted topologically nontrivial features in buckled hexagonal and γ phases.
Conclusions:
- Monolayer bismuth presents a rich platform for studying distortion-mediated phase transitions.
- The 5d electrons play a significant role in the electronic properties of Bi monolayers.
- Predicted phases offer potential for novel electronic and topological devices.
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