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Using first-principles within density functional (DFT) theory, adsorption of CO, CO 2 , and O 3  gas molecules on pristine B 24 N 24  (BN) and Silicon-decorated B 24 N 24  (SiBN) nanosheets has been investigated. Adsorption energies, Mulliken charge, dipole moments, and global indicies are estimated to predict the adsorption behavior of CO, CO 2 , and O 3  by using DFT method at 6-31 G (d, p)/B3LYP level. After silicon doping, unlike CO and CO 2 , 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, CO 2 , 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, CO 2  gas molecules while SiBN is better for O 3  molecules.

A first-principles DFT study on the adsorption behaviour of CO, CO 2 , and O 3 on pristine B 24 N 24 and silicon-decorated B 24 N 24 nanosheet