Density functional theory design of double donor dyes and electron transfer on dye/TiO2(101) composite systems for dye-sensitized solar cells

We designed a series of double donor organic dyes based on experimentally synthesized dye WD8, and further investigated their electronic structure, stability of the dye/TiO2 (101) systems, density of states (DOS) and absorption spectra using density functional theory (DFT).

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Pyrene based D–π–A architectures: synthesis, density functional theory, photophysics and electron transfer dynamics

Physical Chemistry Chemical Physics ◽

10.1039/c6cp08180k ◽

2017 ◽

Vol 19 (4) ◽

pp. 3125-3135 ◽

Cited By ~ 21

Author(s):

Arunkumar Kathiravan ◽

Venkatesan Srinivasan ◽

Themmila Khamrang ◽

Marappan Velusamy ◽

Madhavan Jaccob ◽

...

Keyword(s):

Density Functional Theory ◽

Electron Transfer ◽

Solar Cells ◽

Density Functional ◽

Dye Sensitized Solar Cells ◽

Functional Theory ◽

Dye Sensitized ◽

Pyrene Derivatives ◽

Immense Potential ◽

Sensitized Solar Cells

Pyrene derivatives show immense potential as sensitizers for dye-sensitized solar cells (DSCs).

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A computational study on boron dipyromethene ancillary acceptor-based dyes for dye-sensitized solar cells

New Journal of Chemistry ◽

10.1039/c9nj05334d ◽

2020 ◽

Vol 44 (12) ◽

pp. 4877-4886 ◽

Cited By ~ 3

Author(s):

Ganapathi Rao Kandregula ◽

Sudip Mandal ◽

Gollapalli Prince ◽

Satyesh Kumar Yadav ◽

Kothandaraman Ramanujam

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Organic Dyes ◽

Computational Study ◽

Dye Sensitized Solar Cells ◽

Photoelectrochemical Properties ◽

Functional Theory ◽

Dye Sensitized ◽

Boron Dipyrromethene ◽

Sensitized Solar Cells

A series of (D-π)2–An–A based organic dyes containing a boron dipyrromethene (BODIPY) moiety as an ancillary acceptor (An) derivative were chosen, and the effect of donor moieties (diarylamine, carbazole, azepine, and dibenzazepine) was investigated to understand their photophysical and photoelectrochemical properties by employing density functional theory.

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Double Linker Triphenylamine Dyes for Dye-Sensitized Solar Cells

Energies ◽

10.3390/en13184637 ◽

2020 ◽

Vol 13 (18) ◽

pp. 4637

Author(s):

Peter J. Holliman ◽

Moneer Mohsen ◽

Arthur Connell ◽

Christopher P. Kershaw ◽

Diana Meza-Rojas ◽

...

Keyword(s):

Density Functional Theory ◽

Solar Cells ◽

Density Functional ◽

Organic Dyes ◽

Dye Sensitized Solar Cells ◽

Functional Theory ◽

Full Characterization ◽

Dye Sensitized ◽

Sensitized Solar Cells ◽

Triphenylamine Dyes

Most organic dyes synthesized for dye-sensitized solar cells (DSC) use a single linker group to bind to the metal oxide photo-anode. Here we describe the synthesis and testing of two new triphenylamine dyes containing either two carboxylic acids 5-[2-(4-diphenylamino-phenyl)-vinyl]-isophthalic acid (10) or two cyanoacrylic acids (2Z, 2′Z)-3, 3′-(5-((E)-4-(diphenylamino) styryl)-1, 3-phenylene) bis (2-cyanoacrylic acid) (8) as linker groups. Full characterization data are reported for these dyes and their synthetic intermediates. DSC devices have been prepared from these new dyes either by passive or fast dyeing and the dyes have also been tested in co-sensitized DSC devices leading to a PCE (η = 5.4%) for the double cyanoacrylate linker dye (8) co-sensitized with D149. The dye:TiO2 surface interactions and dye excitations are interpreted using three modelling methods: density functional theory (at 0 K); molecular dynamics (at 298 K); time dependent density functional theory. The modelling results show the preferred orientation of both dyes on an anatase (1 0 1) TiO2 surface to be horizontal, and both the simulated and experimental absorption spectra of the dye molecules indicate a red shifted band for (8) compared to (10). This is in line with broader light harvesting and Jsc for (8) compared to (10).

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