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

Abstract EN

The geometries, electronic structures, polarizabilities, and hyperpolarizabilities of organic dye sensitizer 3,4-pyridinedicarbonitrile was 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 π —>π* transitions.

Calculated results suggest that the three lowest energy excited states are due to photo induced 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.