Penta-BCN: A New Ternary Pentagonal Monolayer with Intrinsic Piezoelectricity

Area of Science:

• Materials Science
• Condensed Matter Physics
• Nanotechnology

Background:

• Two-dimensional (2D) materials beyond graphene and hexagonal boron nitride (h-BN) are actively researched.
• Pentagonal structures offer unique properties compared to hexagonal counterparts.
• Piezoelectric 2D materials are crucial for next-generation electronic devices.

Purpose of the Study:

• To investigate the stability and properties of a novel ternary pentagonal boron-carbon-nitrogen (penta-BCN) monolayer.
• To explore the potential of penta-BCN as a piezoelectric material.
• To expand the library of 2D pentagonal structures.

Main Methods:

• First-principles theoretical calculations.
• Assessment of mechanical, thermal, and dynamic stability.
• Evaluation of electronic band structure and piezoelectric coefficients.

Main Results:

• Penta-BCN is mechanically, thermally, and dynamically stable.
• It possesses a direct band gap of 2.81 eV.
• Exhibits high spontaneous polarization (3.17 × 10^-10 C/m) and prominent piezoelectric coefficients (e.g., d₁₆ = 1.72 pm/V).

Conclusions:

• The penta-BCN monolayer is a stable, semiconducting 2D material with significant intrinsic piezoelectricity.
• Its properties surpass those of h-BN sheets and functionalized pentagraphene.
• Abundant, lightweight, and environmentally benign elements make penta-BCN a promising candidate for technological applications.