DFT study of optical and electronic properties of anthracene containing PPE-PPVs

Publication date: Available online 19 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): E. Hleli, M. Mbarek, Z. Gouid, C. Ulbrish, S. Romdhane, R. Ben Said, M. Guesmi, D.A.M. Egbe, H. BouchrihaAbstractUsing density functional theory (DFT), we investigate the optoelectronic properties of anthracene-containing poly (p-phenylene-ethynylene)-alt-poly (p-phenylene-vinylene) s (AnE-PVs). On the basis of a simplified AnE-PV polymer model, photoluminescence (PL) and absorption (Abs) spectra, molecular orbitals (LUMO, HUMO) as well as infrared spectrum are calculated. Based on side chain and chain length effect we showed the band gap that decreased from 2.3eV for a monomer-AnE-PV to 2eV for a Dimer-AnE-PV. In addition, DFT calculations were used likewise to examine the optoelectronic properties of the blend AnE-PV:PCBM and then their transfer energy. Therefore, the obtained results were compared with the experimental data AnE-PVstat thin film proving a good agreement.Graphical abstract
Source: Journal of Physics and Chemistry of Solids - Category: Physics Source Type: research