Four polyene-diphenylaniline dyes (D5, D7, D9 and D11) are simulated here, for the first time, as sensitizers for nano-ZnTiO₃-based dye-sensitized solar cells (DSSCs). First-principles calculations method has been used to describe dye-semiconductor surface interactions. Bonding between the ZnTiO₃ nanoparticle, considered as (ZnTiO₃) cluster, is studied using density-functional theory (DFT) and time-dependent (TD-DFT). Dye parameters have been used in analyzing electron-transfer processes from dye excited molecules into semiconductor. Electronic structures and simulated UV–Vis spectra of four dyes (isolated and ZnTiO₃-bound forms) are described together with energy level diagrams and electrochemical parameters. Results are compared with earlier experimental results and used to discuss parameters that affect DSSC performance. The excited D11 (with −2.0173 eV level) has highest electron injection rate toward the ZnTiO₃ conduction band. D9 (with −0.5369 eV level) is regenerated, by redox couple, more efficiently than D5, D7 and D11 dyes, with minimal charge ecombination rates. Moreover, D9 displays highest peak absorption, in both free form (at 544 nm) and adsorbed form (at 563 nm). D5 and D9 exhibit high Light Harvesting Efficiency values 0.7752 and 0.8416, respectively, between dye LUMO and ZnTiO₃ conduction-band, compared to D7 (0.4921) and D11 (0.5441). D9 exhibits highest
open-circuit potential (V_OC 0.88 eV) while D5, D7 and D11 have 0.79, 0.47 and 0.29 eV, respectively. The D9@ZnTiO3 interface shows highest stability with largest adsorption energy (−47.16 eV, −4550.62 kJ/mol) among different systems. Results indicate that D9@ZnTiO3-based DSSCs should exhibit highest power conversion
efficiency (PCE) among the series.
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Title

Materials Science in Semiconductor Processing

Publisher

Elsevier

Publisher Country

Netherlands

Indexing

Thomson Reuters

Impact Factor

3.081

Publication Type

Both (Printed and Online)

Volume

134

Year

2021

Pages

106037