Unexpected Electronic and Conductive Properties of Aniline/CONH2-SWCNT Binary Nano-combination for Use as Counter Electrode

In current paper, the structural and conductive properties of aniline/functionalized zigzag single wall carbon nanotubes (SWCNTs) binary Nano-combinations have been calculated via density functional theory (DFT). It was found that functionalization of carbon nanotubes increments the sorption of aniline on the wall of nanotube, significantly. Novel density of states (DOSs) and band structures for modified SWCNTs have been reported, as well. The result originated from computed electronic properties especially gaining the value of 5.25 1/eV for DOS and creating new state nearby Fermi level powerfully suggest that aniline/CONH2-SWCNT can be efficiently applied as counter electrode in dye-sensitized solar cells. Certainly, employing this Nano-composite in electronic devices will improve charge transfer and capability of them, considerably.