Study of Geometrical, Electronic Structure, Spectral and NLO Properties of Parthenium Hysterophorus Dye Sensitizer for Solar Cell Applications
The geometries, electronic structures, polarizabilities, and hyperpolarizabilities of organic dye sensitizer Parthenium hysterophorus was studied based on ab initio Hartee Fock (HF) and Density Functional Theory (DFT) using the hybrid functional B3LYP. UV-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 excited states with the lowest excited energies in Parthenium hysterophorus dye are due to photo induced electron transfer processes. The interfacial electron transfer between semiconductor TiO2 electrode and dye sensitizer P. hysterophorus dye is due to an electron injection process from excited dye to the semiconductor’s conduction band. The role of cyanine and methyl group in Parthenium hysterophorus dye in geometries, electronic structures, and spectral properties were analyzed.