Quantum chemistry calculations of 3-Phenoxyphthalonitrile dye sensitizer for solar cells.
The geometries, electronic structures, polarizabilities, and hyperpolarizabilities of organic dye sensitizer 3-Phenoxyphthalonitrile were studied based on Hartree-Fock (HF) and density functional theory (DFT) using the hybrid functional B3LYP. Ultraviolet-visible (UV-vis) spectrum was investigated by time dependent DFT (TD-DFT). Features of the electronic absorption spectrum in the visible and near-UV regions were assigned based on TD-DFT calculations. The absorption bands are assigned to pi-->pi* transitions. Calculated results suggest that the three excited states with the lowest excited energies in 3-Phenoxyphthalonitrile is due to photoinduced electron transfer processes. The interfacial electron transfer between semiconductor TiO(2) electrode and dye sensitizer 3-Phenoxyphthalonitrile is due to an electron injection process from excited dye to the semiconductor's conduction band. The role of phenoxy group in 3-Phenoxyphthalonitrile in geometries, electronic structures, and spectral properties were analyzed.
Department of Physics, Periyar University, Salem 636 011, Tamilnadu, India.
P Senthil
PS
Kumar
K
K
Vasudevan
A
A
Prakasam
M
M
Geetha
P M
PM
Anbarasan
D004396:Coloring Agents / Q000737:chemistry*; D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D009570:Nitriles / Q000737:chemistry*; D017319:Photosensitizing Agents / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics
C552624:3-phenoxyphthalonitrile; D004396:Coloring Agents; D009570:Nitriles; D017319:Photosensitizing Agents