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

Abstract

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 ωB97XD), 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.

Tunning of Optoelectronic Properties in Nanohybrids of Peptide-Appended Perylenebisimides and Carbon Nanodots

“…A similar observation was encountered with the peak assigned to the N–H stretching of C-dots as it shifts position from 3140 to 3133 cm –1 in the hybrid. The O–H and N–H peaks shift toward the lower frequency region, supporting the existence of H-bonding interactions in H1 (20 wt % of P1), and it helps to stabilize the noncovalent complex . The peak at 1720 cm –1 is assigned to the CO stretching vibrations of saturated carboxylic groups present in P1.…”

“…The O−H and N−H peaks shift toward the lower frequency region, supporting the existence of H-bonding interactions in H1 (20 wt % of P1), and it helps to stabilize the noncovalent complex. 62 The peak at 1720 cm −1 is assigned to the CO stretching vibrations of saturated carboxylic groups present in P1. If we consider the position of CO in hybrid (20%), we observe the 30 cm −1 shift toward a lower stretching frequency, and a strong peak arises at 1689 cm −1 .…”