Acetylene-Mediated Borophosphene Dirac Materials as Efficient Anode Materials for Lithium-Ion Batteries

Area of Science:

• Materials Science
• Condensed Matter Physics
• Nanotechnology

Background:

• Graphynes are synthesized by incorporating acetylenic linkers into graphene networks.
• Two-dimensional (2D) materials with acetylenic linkers have shown unique architectures.
• Boron phosphide's experimental realization opened new avenues for boron-pnictogen compounds.

Purpose of the Study:

• To model novel acetylene-mediated borophosphene nanosheets.
• To investigate the structural stability and electronic properties of these new materials.
• To explore their potential applications in lithium-ion batteries.

Main Methods:

• First-principles calculations were employed to assess structural stabilities.
• Electronic band structures were investigated.
• Potential as anodes in Li-ion batteries was analyzed.

Main Results:

• Novel borophosphene nanosheets were successfully modeled by linking orthorhombic borophosphene stripes with acetylenic linkers.
• All modeled forms exhibited linear band crossings at the Dirac point near the Fermi level, featuring distorted Dirac cones.
• High Fermi velocity for charge carriers, comparable to graphene, was observed due to linear electronic and hole bands.

Conclusions:

• Acetylene-mediated borophosphene nanosheets represent a new class of 2D materials.
• These materials possess Dirac point electronic structures with high charge carrier mobility.
• They show significant potential for application as anodes in lithium-ion batteries.