Using density functional theory calculations, we investigate the gas sensing performance of B-, N-doped and BN-codoped C60 fullerenes towards NO and NO2 molecules. The calculated adsorption energies and net charge-transfer values indicate that NO and NO2 molecules have a stronger interaction with the BN-codoped fullerenes compared to the B- or N-doped ones. It is also found that the electronic properties of the BN-codoped C60 exhibit a larger sensitivity towards NO and NO2 molecules. An increase in the concentration of doped/co-doped B and N atoms tends to weaken the gas sensing ability of these systems.
