Lithium-Boron (Li-B) Monolayers: First-Principles Cluster Expansion and Possible Two-Dimensional Superconductivity

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• Two-dimensional (2-D) superconductivity has been achieved in Li-decorated graphene.
• Graphene-based superconductors have opened new avenues in materials research.

Purpose of the Study:

• To predict novel two-dimensional (2-D) superconductors beyond graphene.
• To explore the potential of lithium-boron (Li-B) monolayers as alternative 2-D superconductors.

Main Methods:

• First-principles calculations were employed to investigate Li-B monolayers.
• A cluster expansion approach was used to assess structural diversity and stability.
• Electronic structures and lattice dynamics were analyzed.

Main Results:

• Several stable and well-ordered Li-B monolayer structures were identified.
• Predicted Li-B monolayers exhibit phonon-mediated superconductivity.
• Superconducting properties were found to be potentially above liquid helium temperatures.

Conclusions:

• Li-B monolayers represent a promising new class of 2-D superconductors.
• These findings expand the search for novel superconducting materials.
• Computational predictions guide experimental efforts in discovering new superconductors.