A first-principles DFT study on the adsorption behaviour of CO, CO₂, and O₃ on pristine B₂₄N₂₄ and silicon-decorated B₂₄N₂₄ nanosheet

Abstract

Using first-principles within density functional (DFT) theory, adsorption of CO, CO₂, and O₃ gas molecules on pristine B₂₄N₂₄ (BN) and Silicon-decorated B₂₄N₂₄ (SiBN) nanosheets has been investigated. Adsorption energies, Mulliken charge, dipole moments, and global indicies are estimated to predict the adsorption behavior of CO, CO₂, and O₃ by using DFT method at 6-31 G (d, p)/B3LYP level. After silicon doping, unlike CO and CO₂, sensing performance improves for the case of O₃. The findings reveal that the interaction between O₃ and SiBN is stronger than that between O₃ and bare BN, suggesting that silicon helps to strengthen the interaction of O₃ molecule with BN nanosheet. DFT calculations clearly indicate that the Si-doped BN nanosheet would be a promising O₃ gas sensor. To prove the successful interactions among the adsorbents (BN and SiBN) and adsorbates (CO, CO₂, and O₃), the UV-vis spectra have been analyzed for every system where both the blue shift and red shift have been confirmed. Finally, it can be said that pristine BN nanosheet is a better sensor than SiBN for CO, CO₂ gas molecules while SiBN is better for O₃ molecules.

Graphical Abstract

KEYWORDS:

• B₂₄N₂₄ nanosheet
• gas sensor
• Si-doped Boron nitride (SiBN) nanosheet
• DFT

Acknowledgements

We the authors highly acknowledge Dr. Farid Ahmed, Professor, Department Physics, Jahangirnagar University for technical support from the Department of Physics, Theoretical Condensed Matter Physics Laboratory, Jahangirnagar University, Savar, Dhaka, Bangladesh.

Disclosure statement

No potential conflict of interest was reported by the authors.