DFT modeling of new composite based on PANI/PVK functionalized With single-walled carbon nanotubes for optoelectronic applications

Abstract

We present a comparative experimental and theoretical study of the vibrational, optical, and electronic properties of polyaniline at both emeraladine leuco-emeraldine forms and PVK. Our objective is first to select the appropriate form of PANI to be linked with PVK to form a hybrid polymer matrix. Then, on the basis of quantum chemical calculations, we present a theoretical study of a hybrid composite PANI/PVK functionalized with lower radius (5, 5) chiral single-walled carbon nanotubes (SWCNTs). The relationship structure-properties of the resulting nano-composite are proved based on the conformational and optical study made from Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) using B3LYP method with 6-31-G(d) basis set. First, it has been demonstrated that the resulting interaction between PANI and PVK leads to more advantageous properties, such as good optical absorption compatibility with the solar emission spectrum. It has also been found that after the incorporation of SWCNTs into the matrix of PANI/PVK hybrid polymer, a good organization of SWCNTs via π-staking interaction is imposed by polyaniline sequences. However, PVK moieties are grafted on the sidewalls of SWCNTs. Finally, the electronic structure of the resulting hybrid nano-composite PANI/PVK/SWCNTs was carried out with the use of different electrodes on both sides.