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

2020 ◽  
Vol 44 (12) ◽  
pp. 4877-4886 ◽  
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.

scholarly journals Double Linker Triphenylamine Dyes for Dye-Sensitized Solar Cells

Energies ◽  
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).

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

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3071-3078
Author(s):  
Chundan Lin ◽  
Yanbing Liu ◽  
Di Shao ◽  
Guochen Wang ◽  
Huiying Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electron Transfer ◽  
Density Functional ◽  
Organic Dyes ◽  
Dye Sensitized Solar Cells ◽  
Structure Stability ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Composite Systems ◽  
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).

scholarly journals Computational study of modification of cyanidin as high efficient organic sensitizer for dye sensitized solar cells

2016 ◽  
Vol 15 ◽  
Author(s):  
Kalpana Galappaththi ◽  
Piyasiri Ekanayake ◽  
Mohammad Iskandar Petra
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Software Package ◽  
Density Functional ◽  
Computational Study ◽  
Dye Sensitized Solar Cells ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Sensitized Solar Cells ◽  
Organic Sensitizer

We report results of computational study of a newly designed cyanidin based molecular structure, P02, as efficient sensitizers for dye sensitized solar cells (DSSCs). To design this P02, widely used promising natural dye sensitizer cyanidin [1] is combined with α-cyanocinnamic acid and the resultant structure is computationally simulated by using SPARTAN’10 software package [2].The moleculer geometries, electronic structures, absorption spectra and deprotonation enengies of newely designed organic sensitizer are investigated through density functional theory(DFT) and time-dependent density functional theory(TDDFT) approach using GAUSSIAN’09W software package [3]. Furthermore DFT and TDDFT computational calculations are performed on cyanadin too, as reference. The solvation effect in ethanol are included in all calculations.The computational studies on the new dye have shown broadening of the absorption spectra in visible region with significant shifting towards a longer wavelength  compared to the cyanidin. Our computational study results indicated that the new dye P02 should exhibit better performance as a sensitizer due to its improved optical properties.

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