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We explored, the absorption spectra, excited states and electronic injection parameters of anthocyanidin and anthocyanin pigments using the level of theory (TD)CAM-B3LYP/6–31 + G(d,p). For all isolated dyes, the distribution pattern of HOMO and LUMO spread over the whole molecules, which lead an efficient electronic delocalization. The calculated LHEs are all near unity. Methoxy group in Peonidin molecule lead the largest oscillator strength and LHE. The presence of water lead a higher spontaneous electronic inject process, with ΔG inject  average of −1.14 eV. The ΔG inject  order is Peonidin&lt;Delphinidin&lt;Cyanin&lt;Cyanidin. Similarly, the adsorption energies (E ads ) onto anatase surface model were obtained from level of theory GGA(PBE)/DNP. E ads  of anthocyanin-(TiO 2 ) 30  complex was calculated to be from 17 to 24 eV, indicating both, the strong interactions between the dyes and the anatase (TiO 2 ) surface and stronger electronic coupling strengths of the anthocyanin-(TiO 2 ) 30  complex, which corresponded to higher observed  η . The HOMO and LUMO shape showed the electrons delocalized predominantly on the anthocyanin structure while, the LUMO + 1 shape is localized into the (TiO 2 ) 30  surface. Therefore we expected a electronic injection from HOMO to LUMO + 1 in the anthocyanin-(TiO 2 ) 30  adsorption complex, after the light absorption.

energy harvesting and systems

DFT Study of Anthocyanidin and Anthocyanin Pigments for Dye Sensitized Solar Cells: Electron Injecting from the Excited States and Adsorption onto TiO 2  (Anatase) Surface