Optoelectronic and charge transport properties of the complex of carbon nanotube with perylene bisimide

摘要

In the present study, we carried out an investigation on the structure and properties of the complex formed by adsorbing perylene bisimide (PBI) on the surface of (6,6) carbon nanotube (CNT) by employing different dispersion-corrected density functionals (B97D, B3LYP-GD3, and omega B97XD) which showed the complex as stable. The contribution of various components of interaction energy follows the order: dispersion > electrostatic > induction. The lower ionization energy of CNT and the higher electron affinity of PBI revealed that they constitute a donor-acceptor system. Electron density distribution of the frontier molecular orbitals of complex confirmed the photoinduced charge transfer. The charge transport properties of the complex indicated higher hole mobility than electron mobility making it suitable to be used as p-type transistor. The absorption spectrum of the complex showed absorption in the near ultraviolet-visible-near infrared regions of the electromagnetic spectrum suggesting it useful for solar cells.