First-principles calculations of B/N co-doped graphene for sensing NO and NO2 molecules

Adsorption of NO and NO₂ on the 1N1B/G, 1B2N/G and 1N2B/G are theoretically investigated using first-principles method based on density functional theory. The most stable adsorption geometry, adsorption energy, band structure and density of states of these systems are thoroughly discussed. It is found that NO molecule is weakly adsorbed on the 1N1B/G and 1B2N/G but their electronic properties are obviously changed. The adsorption sensitivity of 1N2B/G is lower than 1N1B/G and 1B2N/G to NO molecule. It is found that NO₂ molecule is strongly adsorbed on the 1B2N/G but its electronic property is slightly changed. In contrast, the 1N1B/G is more suitable for the detection of NO₂ molecule. The results will provide a new direction for the detection of NO and NO₂ by introducing B and N doping atoms into graphene.