Exploring Electronic Properties of B2C Monolayers—Effects of Hole Defects on Band Gap

Graphene’s massive success on battery technology, electronics, sensors, medical devices, and composite materials has encouraged scientific communities to explore new nanostructures for enhanced applications. The B₂C monolayer is shown to be a promising 2D material for next-generation batteries, and catalysis, with its structural, thermal, and mechanical stability well documented in literature. One method to engineer its properties is by introducing antidot structures or periodic hole defects, which can increase catalytic activity by adding more reactive edges. However, a systematic study of hole defects in B₂C has not been done, which is crucial for potentially tuning its physical, chemical, and catalytic characteristics.
Our research investigates the structures of hole defects in B₂C monolayers, their bonding mechanisms, and how these defects influence electronic properties. We explored all possible permutations of up to four atoms removed, followed by relaxation using DFT in GPAW. To ensure the holism of our structure search, we employed a global search integrating neural networks (NN) within a genetic algorithm (GA), followed by DFT relaxation. Although several structures resemble those found using Particle Swarm Optimization (PSO), our approach provided a limited number of configurations with lower formation energies than manually selected ones.
We will present hybrid functional DFT calculations using the HSE06 exchange-correlation functional to provide accurate information of the electronic properties of the B₂C monolayers. Our investigation focuses on how the band gap and other electronic properties are affected as the size and stoichiometry of the hole defect changes. Our research aims to deepen our understanding of the relationship between defect configurations and electronic behavior in B₂C, with potential implications for catalysis and advanced electronic materials.