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

• DOI: 10.1002/adfm.201201831
• Publication Date: 2012-08-28T12:47:33Z
• Authors: Yang Jiao; Fan Zhang; Michael Grätzel; Sheng Meng
• Keywords: Organic dye

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 dyes on TiO 2 inferred from energetics, vibrational recognition, electronic data. This fact contrary to usual assumption; however, it optimizes level alignment photoelectron injection dynamics, greatly contributing observed efficiency improvement cyanoacrylate sensitized cells.