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The adsorption of  cyanogen  (C 2 N 2 ) was explored onto pure, Cu-doped, and Al-doped graphynes through density functional theory calculations. C 2 N 2  gas is weakly adsorbed on the pure graphyne with adsorption energy of 11.0 kcal/mol and the electronic properties of the pure graphyne do not change significantly. Cu-doping improves the performance of the graphyne and makes it more reactive and sensitive to C 2 N 2 , which may be a good choice for the production of C 2 N 2  chemical sensors. According to the calculations, the C 2 N 2  adsorption reduces HOMO/LUMO gap (E g ) of the Cu-doped sheet from 2.42 to 1.52 eV (∼−37%), which can be concluded that the electrical conductivity of the nanosheet has increased. Thus, the Cu-doped graphyne can generate electrical signals when the C 2 N 2  molecules approach. By Al-doping the E g  of graphyne reduces by about 17.8% after C 2 N 2  adsorption which is very small compared to the Cu-doping.

Potential detection of C 2 N 2 gas by the pure, Al, and Cu-doped graphynes: a DFT study