DFT study of optical and electronic properties of anthracene containing PPEPPVs
Sprache des Titels:
Englisch
Original Kurzfassung:
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.
Forschungs-