Get access

Structure–Property Relations in All-Organic Dye-Sensitized Solar Cells

Authors

  • Yang Jiao,

    1. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, P. R. China
    Search for more papers by this author
  • Fan Zhang,

    1. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, P. R. China
    Search for more papers by this author
  • Michael Grätzel,

    1. Laboratory of Photonics and Interfaces, Swiss Federal Institute of Technology (EPFL), CH-1015 Lausanne, Switzerland
    Search for more papers by this author
  • Sheng Meng

    Corresponding author
    1. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, P. R. China
    • Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, P. R. China.
    Search for more papers by this author

Abstract

A structure–property relationship in all-organic dye solar cells is revealed by first-principles molecular dynamics and real-time time-dependent density functional theory simulations, accompanied with experimental confirmation. An important structural feature at the interface, Ti–N anchoring, for a broad group of all-organic dyes on TiO2 is inferred from energetics, vibrational recognition, and electronic data. This fact is contrary to the usual assumption; however, it optimizes electronic level alignment and photoelectron injection dynamics, greatly contributing to the observed efficiency improvement in all-organic cyanoacrylate dye sensitized solar cells.

Ancillary