Watching the Interplay between Photoinduced Ultrafast Charge Dynamics and Nuclear Vibrations.

ABSTRACT: Here is presented the ultrafast hole-electron dynamics of photoinduced metal to ligand charge-transfer (MLCT) states in a Ru(II) complex, [Ru(dcbpy)₂(NCS)₂]^4- (dcbpy = 4,4'-dicarboxy-2,2'-bipyridine), a photoactive molecule employed in dye sensitized solar cells. Via cutting-edge computational techniques, a tailored computational protocol is here presented and developed to provide a detailed analysis of the electronic manifold coupled with nuclear vibrations to better understand the nonradiative pathways and the resulting overall dye performances in light-harvesting processes (electron injection). Thus, the effects of different vibrational modes were investigated on both the electronic levels and charge transfer dynamics through a theoretical-computational

SUBMITTER: Buttarazzi E 

PROVIDER: S-EPMC10720350 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature