Two-Dimensional Porous Beryllium Trinitride Monolayer as Multifunctional Energetic Material

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• Polynitrogen compounds are crucial for high-energy materials.
• Developing novel two-dimensional (2D) polynitride materials with practical utility is a significant research goal.

Purpose of the Study:

• To predict and characterize a novel, stable 2D polynitride material.
• To explore the potential applications of this new material in various fields.

Main Methods:

• Global structure search methods were employed.
• First-principles theoretical calculations using density functional theory (DFT) at the Perdew-Burke-Ernzerhof (PBE) level were performed.
• The HSE06 hybrid functional was used for bandgap calculations.

Main Results:

• A novel planar BeN3 monolayer (tetr-2D-BeN3) with a globally minimum-energy configuration was predicted.
• The material exhibits a unique structure with pentagonal, hexagonal, and dodecagonal rings, and "S"-shaped N6 units.
• It possesses high energy density (3.34 kJ·g-1), excellent dynamic and thermal stability, an indirect bandgap of 2.66 eV, high carrier mobility, and UV absorption capabilities.
• Mechanical properties indicate superior flexibility (low Young's stiffness, high Poisson's ratio).
• The porous structure allows for remarkable gas selectivity (e.g., He/Ar selectivity up to 10^23).

Conclusions:

• The tetr-2D-BeN3 monolayer is a multifunctional 2D polynitrogen-based energetic material.
• Potential applications include energetic materials, flexible semiconductors, ductile materials, and UV photodetectors.
• This discovery expands the design possibilities for polynitride materials.