P1 Push‐Pull Dye as a Case Study in QM/MM Theoretical Characterization for Dye‐sensitized Solar Cell Organic Chromophores**

Abstract

AbstractIn this work, an accurate modelling of the absorption spectrum and of the ground and excited state redox properties of the P1 dye – a benchmark system in p‐type Dye‐sensitized Solar Cells (p‐DSCs) – is presented. The computed values were obtained by means of a QM/MM approach that combines a low computational cost with a proper treatment of the effects of the environment. The good agreement between our theoretical‐computational estimates and the available experimental data underlines how a proper description of the redox thermodynamics of the ground and electronic excited states of the dye in a realistic environment can be provided by in silico modelling.