ABSTRACT
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.
GRAPHICAL ABSTRACT
Acknowledgments
The authors would like to thank the ‘Computational Center of University of Maragheh’ for its technical support of this work.
Disclosure statement
No potential conflict of interest was reported by the authors.