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

Using first-principles within density functional (DFT) theory, adsorption of CO, CO2, and O-3 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 O-3 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 O-3. The findings reveal that the interaction between O-3 and SiBN is stronger than that between O-3 and bare BN, suggesting that silicon helps to strengthen the interaction of O-3 molecule with BN nanosheet. DFT calculations clearly indicate that the Si-doped BN nanosheet would be a promising O-3 gas sensor. To prove the successful interactions among the adsorbents (BN and SiBN) and adsorbates (CO, CO2, and O-3), 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 O-3 molecules.