Copper boosts the electronic sensitivity of a C3N nanotube toward H2S gas: Quantum chemical analysis

The reactivity and electronic sensitivity of the pristine and Cu-doped C3N nanotubes (C3NNT) was investigated toward hydrogen sulfide (H2S) gas by means of density functional theory computations. It was shown that H2S is weakly adsorbed on the pristine C3NNT, releasing energy of about 2.77-5.04 kcal/mol. The electronic properties of the C3NNT are not meaningfully varied after the H2S adsorption. We found that substituting one of the C atoms of the C3NNT by Cu atom makes it strongly sensitive toward the H2S adsorption. The Cu-doped C3NNT might convert the presence of H2S molecules to an electrical signal because of the considerable change of the work function, HOMO-LUMO gap and electrical conductance of the tube.