New conjugated organic matrix-carbon nanotube functionalization: DFT modeling and spectroscopic analysis

The materials referred to in this work are two cyano oligo-phenylene-vinylenes, soluble in chloroform, possessing donor and acceptor groups with a completely extended π-electron system on the whole chain. For a better description of the correlation structure-properties of these new materials, we proceeded via spectroscopic analyses and experiment techniques, such as thermogravimetric analysis (TGA), infrared spectroscopy (IR), optical absorption (OA) and photoluminescence (PL). This experimental study is consolidated by a theoretical study, based on the Density Functional Theory (DFT/B3LYP/6-31G(d,p)), allowing the determination of their structural and optoelectronic properties (conformation, gap (Eg), stabilization energy (Estab), ionization potential (IP), electron affinity (EA), absorption and emission parameters). These results, confronted with the experimental ones, appear very conclusive and show that the performance of these materials in terms of luminescence, absorption, thermal and environmental stability, make the DOMCNcompound a promising candidate for the realization of light emitting diodes. For a better correlation structure-properties and in order to further improve the properties of the active layer, the DOMCN is functionalized with two single-walled carbon nanotubes (SWCNT): SWCNT(5,5) and SWCNT(6,4) for the sake of comparison. This non-covalent functionalization route is manifested by a pre-organization governed by Van der Waals in a π-stacking interaction between the SWCNT and the organic matrix. Additionally, preliminary results on the diagrams energy and injection barriers in the organic light-emitting diodes (OLEDs) are highlighted and discussed. [Display omitted] •A combined Experimental and computational study based on Density Functional Theory (DFT) study of two new PPV derivatives (DOMCN and DBrCN).•Electronic structure, molecular orbital, excited-state energies.•Noncovalent Functionalization of two Single-walled carbon nanotubes (SWCNT): SWCNT(5,5) and SWCNT(6,4) with the DOMCN compound, as active layer.•Van der Waals interactions in a π-stacking coupling of the SWCNT and the organic matrix.•A preliminary results on the diagrams energy and injection barriers in the organic light-emitting diodes (OLEDs).