Theoretical Investigation of Structural and Electronic Properties of Ruthenium Azopyridine Complexes Dyes for Photovoltaic Applications by Using DFT and TD-DFT Methods

Abstract

In this work, a series of ruthenium azopyridine complexes was studied theoretically as a sensitizer in Dye Sensitized Solar Cells (DSSCs) using density functional theory (DFT) and time-dependent DFT (TD-DFT). These dyes derive from ruthenium azopyridine complex RuCl2(Azpy)2 considered as the reference by grafting an anchoring group (-COOH). Hens, 4-Hmazpy, 5-Hmazpy and O-Hazpy ligands as well as Azpy were studied. For the four ligands, 20 isomers expected are studied. In order to explore their photoelectrical properties, the ground state and excited state properties of the isolated dyes have been calculated at B3LYP/LANL2DZ level. And the same work was done with the dye RuCl2(5Hmazpy)2 in interaction with titanium dioxide. Comparing to N3, the key parameters including the light harvesting efficiency (LHE), the electron injection driving force ΔG inject , the regeneration driving force ΔG regen , the open circuit voltage VOC, the life time τ and adsorption energy were all scrutinized in detail. It results from this calculation that the ruthenium azopyridine complexes can be used as sensitizer in DSSCs. This work has highlighted the predictive and the guiding role of the theoretical approach in the design and the conception of new dyes for solar cells.

In Situ Synthesis of AgCl@Ag Plates as Binder-Free Cathodes in a Magnesium Seawater-Activated Battery

“…40 According to the reported literature, the band gaps can be evaluated through molecular simulation calculations based on density functional theory. 41,42 It has been reported that the band gaps of the (111), ( 200), ( 222) and (311) crystal planes are 0 eV, 1.046 eV, 0 eV, and 0.089 eV, respectively. 43 The XRD patterns show that the AgCl grains in SPL-A-24 exhibit a preferred growth orientation of the (111), ( 222) and (311) crystal planes with smaller band gaps, indicating better conductivity of the crystal.…”