Tunable electron property induced by B-doping in g-C₃N₄

Area of Science:

• Materials Science
• Condensed Matter Physics
• Chemistry

Background:

• Graphitic carbon nitrides (g-C3N4) are a significant class of 2D materials.
• Topological properties in materials are of increasing research interest.

Purpose of the Study:

• To propose and investigate a novel 2D material, g-C6N7B, by modifying g-C3N4 with Boron (B) atoms.
• To explore the stability, topological characteristics, and mechanical properties of the proposed g-C6N7B.

Main Methods:

• First-principles calculations were employed to design and analyze the material.
• Stability was verified using phonon spectrum analysis, molecular dynamics simulations, and mechanical criteria.
• Topological properties were investigated, considering the effects of spin-orbit coupling (SOC).

Main Results:

• A novel, stable 2D monolayer, g-C6N7B, was successfully proposed.
• The material exhibits a band touching at the Γ point and possesses nontrivial topological properties with robust gapless edge states induced by SOC.
• Molecular dynamics simulations confirmed structural integrity up to 1500 K, and mechanical analysis indicated good flexibility.

Conclusions:

• g-C6N7B is a stable, flexible, and topologically nontrivial 2D material.
• The findings open new possibilities for designing graphitic carbon nitride materials with unique topological functionalities.
• This research contributes to the advancement of 2D materials for potential electronic applications.