Two-dimensional Kagome phosphorus and its edge magnetism: a density functional theory study

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• Two-dimensional (2D) materials beyond graphene are actively researched for novel electronic and spintronic properties.
• Phosphorus allotropes offer diverse structural and electronic characteristics.

Purpose of the Study:

• To predict and characterize a new 2D phosphorus allotrope with a Kagome-like lattice (Kagome-P).
• To investigate the electronic and magnetic properties of Kagome-P under strain and in multilayer/ribbon forms.

Main Methods:

• Density functional theory (DFT) calculations were employed.
• Electronic band structure and magnetic properties were computed.

Main Results:

• Kagome-P is an indirect gap semiconductor (1.64 eV) sensitive to strain, becoming metallic at >13% compression.
• Multilayer Kagome-P exhibits reduced band gaps.
• Zigzag edges can induce antiferromagnetic ordering (23 K) and switch to ferromagnetic states under tensile strain (>4%).
• Narrow Kagome-P ribbons show edge coupling effects similar to graphene nanoribbons.

Conclusions:

• Kagome-P is a novel 2D material with tunable electronic properties via strain engineering.
• Its magnetic edge states suggest potential applications in spintronics.