B C N hybrid graphenylene: stability and electronic properties

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• Growing interest in novel 2D materials beyond honeycomb lattice.
• Lack of systematic studies on non-honeycomb hybrid monolayers.
• Potential applications in catalysis and separation technologies.

Purpose of the Study:

• Investigate stability and electronic properties of B-C-N hybrid graphenylenes.
• Explore diverse atomic arrangements and stoichiometries.
• Identify promising structures for specific applications.

Main Methods:

• Density Functional Theory (DFT) simulations.
• Molecular Dynamics (MD) simulations.
• Calculation of formation energies and electronic band structures.

Main Results:

• Twenty B_xC_yN_z structures were analyzed.
• Formation energy correlates with B-C and N-C bond content.
• Minimum energy structure identified with B₂CN stoichiometry and specific stripe arrangement.
• All structures exhibit semiconductor behavior with band gaps from 0.14 to 1.65 eV.
• Porous structures with varied pore sizes and shapes were observed.

Conclusions:

• B-C-N hybrid graphenylenes offer tunable electronic properties.
• The identified stable structures are promising for electronic applications.
• Pore characteristics suggest suitability for molecular sieve applications.