Exploring the structure and properties of α-sheet based bilayer borophenes

Area of Science:

• Materials Science
• Condensed Matter Physics
• Nanotechnology

Background:

• Recent experimental advances in bilayer boron materials.
• The need to understand the structural and electronic properties of borophenes.
• Exploration of interlayer covalent bonding in borophene structures.

Purpose of the Study:

• To investigate the structure and properties of α-sheet-based bilayer borophenes.
• To analyze different stacking configurations (AA, AB, and [Formula: see text]) and their stability.
• To determine the electrical conductivity of these bilayer structures.

Main Methods:

• Theoretical study of structural configurations.
• Energy calculations for neutral and charged bilayer borophenes.
• Analysis of electronic conductivity and symmetry properties.

Main Results:

• Identified three possible stacking variations: AA, AB, and [Formula: see text].
• AA-stacking is experimentally supported; AB-stacking is the most stable freestanding structure.
• Extraordinarily high electric conductivity observed, up to [Formula: see text] for AA-stacking and anisotropic conductivity ([Formula: see text]) for AB-stacking.

Conclusions:

• Bilayer borophene stacking significantly influences stability and electronic properties.
• The stable AB-stacking exhibits anisotropic conductivity due to its 2-fold symmetry.
• These findings offer insights into designing advanced electronic materials based on borophenes.