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

Using 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, molecular orbitals (LUMO, HUMO) as well as photoluminescence (PL), absorption  and infrared spectra 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 revealing a good agreements.