How does the silicon element perform in JD-dyes: A theoretical investigation

Li Na Yang; Shi Lu Chen; Ze Sheng Li

doi:10.1039/c5ta00812c

How does the silicon element perform in JD-dyes: A theoretical investigation

Li Na Yang, Shi Lu Chen^*, Ze Sheng Li

^*Corresponding author for this work

School of Chemistry and Chemical Engineering

Beijing Institute of Technology

Research output: Contribution to journal › Article › peer-review

17 Citations (Scopus)

Abstract

Inspired by the successful utilization of silicon cores axially coordinated by trihexylsiloxy groups in naphthalo/phthalocyanine dyes, using ullazine-based dye JD21 as the prototype, we designed three novel silicon-core JD analogues in this work. Based on the theoretical analysis on the four dyes and the corresponding dye/(TiO₂)₃₈ complexes, the Y2 dye with the dithienosilole (DTS) conjugation unit is recognized as a star molecule for its impressive performance in various aspects, including remarkable light-harvesting capability, large driving force for dye regeneration (ΔG_reg = 0.65 eV), excellent balance between the rates of electron injection (k_inj = 1.48 × 10¹² s^-1) and electron-hole recombination (k_rec = 1.68 × 10¹⁰ s^-1), and high stability for the adsorbed system Y2/(TiO₂)₃₈. It is thus proposed as a promising candidate for application in dye-sensitized solar cells (DSCs).

Original language	English
Pages (from-to)	8308-8315
Number of pages	8
Journal	Journal of Materials Chemistry A
Volume	3
Issue number	16
DOIs	https://doi.org/10.1039/c5ta00812c
Publication status	Published - 28 Apr 2015

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Yang, L. N., Chen, S. L., & Li, Z. S. (2015). How does the silicon element perform in JD-dyes: A theoretical investigation. Journal of Materials Chemistry A, 3(16), 8308-8315. https://doi.org/10.1039/c5ta00812c

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title = "How does the silicon element perform in JD-dyes: A theoretical investigation",

abstract = "Inspired by the successful utilization of silicon cores axially coordinated by trihexylsiloxy groups in naphthalo/phthalocyanine dyes, using ullazine-based dye JD21 as the prototype, we designed three novel silicon-core JD analogues in this work. Based on the theoretical analysis on the four dyes and the corresponding dye/(TiO2)38 complexes, the Y2 dye with the dithienosilole (DTS) conjugation unit is recognized as a star molecule for its impressive performance in various aspects, including remarkable light-harvesting capability, large driving force for dye regeneration (ΔGreg = 0.65 eV), excellent balance between the rates of electron injection (kinj = 1.48 × 1012 s-1) and electron-hole recombination (krec = 1.68 × 1010 s-1), and high stability for the adsorbed system Y2/(TiO2)38. It is thus proposed as a promising candidate for application in dye-sensitized solar cells (DSCs).",

author = "Yang, {Li Na} and Chen, {Shi Lu} and Li, {Ze Sheng}",

note = "Publisher Copyright: {\textcopyright} The Royal Society of Chemistry.",

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doi = "10.1039/c5ta00812c",

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AU - Chen, Shi Lu

AU - Li, Ze Sheng

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N2 - Inspired by the successful utilization of silicon cores axially coordinated by trihexylsiloxy groups in naphthalo/phthalocyanine dyes, using ullazine-based dye JD21 as the prototype, we designed three novel silicon-core JD analogues in this work. Based on the theoretical analysis on the four dyes and the corresponding dye/(TiO2)38 complexes, the Y2 dye with the dithienosilole (DTS) conjugation unit is recognized as a star molecule for its impressive performance in various aspects, including remarkable light-harvesting capability, large driving force for dye regeneration (ΔGreg = 0.65 eV), excellent balance between the rates of electron injection (kinj = 1.48 × 1012 s-1) and electron-hole recombination (krec = 1.68 × 1010 s-1), and high stability for the adsorbed system Y2/(TiO2)38. It is thus proposed as a promising candidate for application in dye-sensitized solar cells (DSCs).

AB - Inspired by the successful utilization of silicon cores axially coordinated by trihexylsiloxy groups in naphthalo/phthalocyanine dyes, using ullazine-based dye JD21 as the prototype, we designed three novel silicon-core JD analogues in this work. Based on the theoretical analysis on the four dyes and the corresponding dye/(TiO2)38 complexes, the Y2 dye with the dithienosilole (DTS) conjugation unit is recognized as a star molecule for its impressive performance in various aspects, including remarkable light-harvesting capability, large driving force for dye regeneration (ΔGreg = 0.65 eV), excellent balance between the rates of electron injection (kinj = 1.48 × 1012 s-1) and electron-hole recombination (krec = 1.68 × 1010 s-1), and high stability for the adsorbed system Y2/(TiO2)38. It is thus proposed as a promising candidate for application in dye-sensitized solar cells (DSCs).

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How does the silicon element perform in JD-dyes: A theoretical investigation

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