DFT calculations of IR and Raman spectra of Ru(bpy)2(CN)2 complex
B.F. Minaev, V.A. Minaeva, H. Agren, M. Girtu
Bogdan Khmelnitskij national University, UA
Keywords: photovoltaic, dye-sensitized solar cell, vibrational modes
Abstract:In order to understand mechanism of electron transfer in dye-sensitized solar cell based on organic-inorganic junction we have studied the role of vibronic perturbations in metal-to-ligand and ligand-to-ligand charge transfer states excitations and in electron injection from Ru(bpy)2(CN)2 and Ru(bpy)2(NCS)2 complexes to rutile TiO2 nanoparticle. To do this we have to simulate the IR and Raman spectra of these complexes by density functional theory calculations (B3LYPlaml2DZ basis set) in the ground singlet and in the first excited triplet state. Time-resolved IR and Raman spectra induced by the singlet-triplet transitions are predicted. Thr role of intermolecular vibrations at the organic-inorganic junction is discussed.