Oral: Electronic Properties of B₂C and Penta 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. Both the B₂C and Penta-B₂C monolayers are shown to be promising 2D materials for 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 both B₂C monolayer configurations 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, and how these defects influence electronic properties. We explored all possible permutations of up to four atoms removed, followed by relaxation using DFT. We then employed a global search integrating NN within a genetic algorithm, followed by DFT relaxation.

We will present hybrid functional DFT calculations to provide information of the electronic properties of the B₂C monolayers. Additionally, we will present the most stable hole configurations and band-structure-changes of Penta-B₂C using the same scheme. Our investigation focuses on how the band gap and other electronic properties are affected as the size and stoichiometry of the hole defect changes.