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Keywords:

  • structure–property relationships;
  • interface atomic structures;
  • electronic interactions;
  • solar cells

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.