Improvement of electronic properties of carboxylated zigzag single wall carbon nanotubes by interaction with benzene derivatives

•We investigated properties of BDs/carboxylated SWCNT combined systems.•We compared the adsorption energies of pure and carboxylated SWCNTs.•The novel behaviors for density of state (DOS) were observed after modifications.•The best conductive properties were detected for nitrobenzene/COOH-SWCNTs.•Novel electronic states in band structures of BDs/carboxylated SWCNTs were obtained.•Results emphasize the use of nitrobenzene/COOH-SWCNTs binary system in solar cells.

In this article, we reported the structural and conductive properties of benzene derivatives/carboxylated zigzag SWCNTs. It was noticed that the carboxylated carbon nanotubes were appropriate adsorbents for benzene derivatives. We presented novel density of states and band structures for modified SWCNTs by both carboxylic group and benzene derivatives. The result showed that nitrobenzene/COOH-SWCNT comprising superb electronic properties can be effectually applied for electronic devices and solar cells, instead of aniline/SWCNT combined system.