Density-functional study of hydrazine doped single-walled carbon nanotubes as an n-type semiconductor

The theoretical study of hydrazine in the presence of moisture doped single-walled carbon nanotube (SWCNT) where the donor state (DS) occurred in the electronic band structure, which has previously been reported. Herein, We reveal that the density functional theory (DFT) studies of pure hydrazine formed the hydrogen bond network (HBN) on SWCNT, leading to the n-type behavior. DFT approaches including van der Waals corrections were carried out to understand the specific configuration of hydrazine, which causes the occurrence of the DS. The electronic band structures are classified according to three groups. First, is the impurity state below the maximum valence state (ISBMVS). Second, is the impurity state close to (below) the maximum valence state (ISCMVS), and third, is the DS. The reduced density gradient (RDG) approach and the Bader charge analysis were used to address a specific hydrazine molecule, which caused the DS to occur. The NMR chemical shifts and UV-Vis spectroscopic parameters can be used for comparison with experiments to confirm the theoretical models.