Surface reactivity and vacancy defects in single-layer borophene polymorphs

Area of Science:

• Materials Science
• Condensed Matter Physics
• Nanotechnology

Background:

• Borophene, a single-layer boron allotrope, is a novel 2D material.
• It possesses unique properties like high strength, light weight, and metallicity.

Purpose of the Study:

• To systematically investigate defect formation and surface reactivity in major borophene polymorphs.
• To compare the stability and properties of different borophene structures.

Main Methods:

• First-principles calculations were employed.
• Systematic investigation of defect formation energies and adatom adsorption was performed.

Main Results:

• Significant differences in reactivity and substitutional energies were observed between borophene polymorphs (α-B and β-B).
• Single vacancy defects are easily formed in borophene, with much lower formation energies than in graphene.
• Adatom adsorption is exothermic, stabilizing boron monolayers.

Conclusions:

• Borophene polymorphs exhibit distinct defect formation and surface reactivity profiles.
• The rich structural chemistry of borophene, including vacancies and varied coordination, leads to interesting properties.