Four different Triphenylamine-based dyes, named as TPA-1, TPA-2, TPA-3 and TPA-4 as shown below, with substituents containing different linkages, earlier described inTiO₂dye-sensitized solar cells(DSSCs), are described. The dyes are examined as potential dyes for perovskite ZnTiO­₃ based dye sensitized solar cells (DSSCs). The simulated characteristics include: Electronic absorption spectra, light harvesting efficiency, energy of dye adsorption to the semiconductor ZnTiO₃ electrode, energy level alignment and spontaneity of charge transfer across the dye interfaces with ZnTiO₃ and with solution redox couple. The characteristics have been comparatively investigated for all dyes.  The absorption spectra for each dye, in its free and adsorbed forms, are discussed. Energy levels and electrochemical parameters are investigated to assess electron transfer efficiency between the excited dyes and the ZnTiO₃ particles. Among the series, the dye TPA-3 shows superior behaviors, in terms of spontaneity of charge transfer with ZnTiO₃ conduction band. The dye exhibits bidentate mode bonding with the semiconductor surface (101) as evidenced from its high adsorption energy. Such bonding enables stronger adherence between the dye and the semiconductor and enables more efficient charge transfer. The results encourage more theoretical and experimental study on TPA-3@ZnTiO₃ DSSCs, with promising conversion efficiency and stability.

Title

Chemical Physics

Publisher

Elsevier

Publisher Country

Netherlands

Indexing

Thomson Reuters

Impact Factor

1.822

Publication Type

Prtinted only

Volume

530

Year

2020

Pages

110595