Molecular modeling of 3,4-pyridinedicarbonitrile dye sensitizer for solar cells using quantum chemical calculations

作者：Geetha M; Kumar P Senthil; Vasudevan K; Prakasam A; Meenakshi G; Anbarasan P M^*

来源：Journal of Saudi Chemical Society, 2010, 14(4): 399-407.

DOI：10.1016/j.jscs.2010.05.002

• Dye sensitizer
• Density functional theory
• Vibrational spectra
• Electronic structure
• Absorption spectrum

The geometries, electronic structures, polarizabilities, and hyperpolarizabilities of organic dye sensitizer 3,4-pyridinedicarbonitrile was studied based on Hartree Fock (HE) 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 lowest energy excited states are due to photoinduced electron transfer processes. The interfacial electron transfer between semiconductor TiO2 electrode and 3,4-pyridinedicarbonitrile is due to electron injection process from excited dye to the semiconductor's conduction band. The role of cyanine in 3,4-pyridinedicarbonitrile in geometries, electronic structures, and spectral properties were analyzed.

• 出版日期2010-10