Theoretical designing of selenium heterocyclic non-fullerene acceptors with enhanced power conversion efficiency for organic solar cells: a DFT/TD-DFT-based prediction and understanding

Effect of metal ions in the electron-transfer mechanism on the photovoltaic performance of SALPHEN-based DSSC: experimental and theoretical studies

“…The chemical reactivity parameters (Table 7) such as the chemical potential ( μ ) of the metal complex sensitizers have higher values than that of the TiO 2 semiconductor (−4.66 eV), 93 suggesting that the electron transfer from the sensitizer to the CB of TiO 2 would be relatively straightforward. The chemical hardness ( η ) of all the compounds was lower than that of TiO 2 (3.78 eV), 94 indicating that all the sensitizers can release electrons compared to TiO 2 .…”