scholarly journals Correction: Using high-throughput virtual screening to explore the optoelectronic property space of organic dyes; finding diketopyrrolopyrrole dyes for dye-sensitized water splitting and solar cells

2021 ◽  
Author(s):  
Isabelle Heath-Apostolopoulos ◽  
Diego Vargas-Ortiz ◽  
Liam Wilbraham ◽  
Kim E. Jelfs ◽  
Martijn A. Zwijnenburg
Keyword(s):  
Solar Cells ◽  
Virtual Screening ◽  
Water Splitting ◽  
High Throughput ◽  
Organic Dyes ◽  
Sustainable Energy ◽  
Optoelectronic Property ◽  
Dye Sensitized ◽  
Property Space ◽  
High Throughput Virtual Screening

Correction for ‘Using high-throughput virtual screening to explore the optoelectronic property space of organic dyes; finding diketopyrrolopyrrole dyes for dye-sensitized water splitting and solar cells’ by Isabelle Heath-Apostolopoulos et al., Sustainable Energy Fuels, 2021, DOI: 10.1039/d0se00985g.

scholarly journals Using high-throughput virtual screening to explore the optoelectronic property space of organic dyes; finding diketopyrrolopyrrole dyes for dye-sensitized water splitting and solar cells

2021 ◽  
Author(s):  
Isabelle Heath-Apostolopoulos ◽  
Diego Vargas-Ortiz ◽  
Liam Wilbraham ◽  
Kim E. Jelfs ◽  
Martijn A. Zwijnenburg
Keyword(s):  
Solar Cells ◽  
Virtual Screening ◽  
High Throughput ◽  
Organic Dyes ◽  
Dye Sensitized Solar Cells ◽  
Optoelectronic Property ◽  
Proton Reduction ◽  
Dye Sensitized ◽  
Property Space ◽  
High Throughput Virtual Screening

A high-throughput virtual screening of 45 000 diketopyrrolopyrrole dyes is performed to map their optoelectronic property space and screen for dyes suitable for dye-sensitized proton reduction and dye-sensitized solar-cells.

scholarly journals Using High-Throughput Virtual Screening to Explore the Optoelectronic Property Space of Organic Dyes; Finding Diketopyrrolopyrrole Dyes for Dye-Sensitized Watersplitting and Solar Cells

2020 ◽  
Author(s):  
Isabelle Heath-Apostolopoulos ◽  
Diego Vargas-Ortiz ◽  
Liam Wilbraham ◽  
Kim Jelfs ◽  
Martijn Zwijnenburg
Keyword(s):  
Solar Cells ◽  
Virtual Screening ◽  
High Throughput ◽  
Organic Dyes ◽  
Dye Sensitized Solar Cells ◽  
Photoelectrochemical Cells ◽  
Optoelectronic Property ◽  
Dye Sensitized ◽  
Property Space ◽  
Sensitized Solar Cells

Organic dyes based on conjugated chromophores such as diketopyrrolopyrrole (DPP) have a large range of uses beyond providing colour to other materials, such as in dye-sensitized solar cells, dye-sensitized photoelectrochemical cells, dye-sensitized colloidal photocatalysts and organic photovoltaics. We perform a high-throughput virtual screening using the xTB family of density functional tight-binding methods to map the optoelectronic property space of ~45,000 DPP dyes. The large volume of data at our disposal allows us to probe the difference between symmetric and asymmetric dyes and to identify the apparent boundaries of the optoelectronic property space for these dyes, as well as which substituents give access to particular combinations of properties. Finally, we use our dataset to screen for DPP dyes that can drive the reduction of protons to molecular hydrogen when illuminated as part of dye-sensitized photoelectrochemical cells or dye-sensitized colloidal photocatalysts, or as dyes for TiO<sub>2-</sub>based dye-sensitized solar cells.

scholarly journals Using High-Throughput Virtual Screening to Explore the Optoelectronic Property Space of Organic Dyes; Finding Diketopyrrolopyrrole Dyes for Dye-Sensitized Watersplitting and Solar Cells

2020 ◽  
Author(s):  
Isabelle Heath-Apostolopoulos ◽  
Diego Vargas-Ortiz ◽  
Liam Wilbraham ◽  
Kim Jelfs ◽  
Martijn Zwijnenburg
Keyword(s):  
Solar Cells ◽  
Virtual Screening ◽  
High Throughput ◽  
Organic Dyes ◽  
Dye Sensitized Solar Cells ◽  
Photoelectrochemical Cells ◽  
Optoelectronic Property ◽  
Dye Sensitized ◽  
Property Space ◽  
Sensitized Solar Cells

Organic dyes based on conjugated chromophores such as diketopyrrolopyrrole (DPP) have a large range of uses beyond providing colour to other materials, such as in dye-sensitized solar cells, dye-sensitized photoelectrochemical cells, dye-sensitized colloidal photocatalysts and organic photovoltaics. We perform a high-throughput virtual screening using the xTB family of density functional tight-binding methods to map the optoelectronic property space of ~45,000 DPP dyes. The large volume of data at our disposal allows us to probe the difference between symmetric and asymmetric dyes and to identify the apparent boundaries of the optoelectronic property space for these dyes, as well as which substituents give access to particular combinations of properties. Finally, we use our dataset to screen for DPP dyes that can drive the reduction of protons to molecular hydrogen when illuminated as part of dye-sensitized photoelectrochemical cells or dye-sensitized colloidal photocatalysts, or as dyes for TiO<sub>2-</sub>based dye-sensitized solar cells.

scholarly journals Using High-Throughput Virtual Screening to Explore the Optoelectronic Property Space of Organic Dyes; Finding Diketopyrrolopyrrole Dyes for Dye-Sensitized Watersplitting and Solar Cells

2020 ◽  
Author(s):  
Isabelle Heath-Apostolopoulos ◽  
Diego Vargas-Ortiz ◽  
Liam Wilbraham ◽  
Kim Jelfs ◽  
Martijn Zwijnenburg
Keyword(s):  
Solar Cells ◽  
Virtual Screening ◽  
High Throughput ◽  
Organic Dyes ◽  
Dye Sensitized Solar Cells ◽  
Photoelectrochemical Cells ◽  
Optoelectronic Property ◽  
Dye Sensitized ◽  
Property Space ◽  
Sensitized Solar Cells

Organic dyes based on conjugated chromophores such as diketopyrrolopyrrole (DPP) have a large range of uses beyond providing colour to other materials, such as in dye-sensitized solar cells, dye-sensitized photoelectrochemical cells, dye-sensitized colloidal photocatalysts and organic photovoltaics. We perform a high-throughput virtual screening using the xTB family of density functional tight-binding methods to map the optoelectronic property space of ~45,000 DPP dyes. The large volume of data at our disposal allows us to probe the difference between symmetric and asymmetric dyes and to identify the apparent boundaries of the optoelectronic property space for these dyes, as well as which substituents give access to particular combinations of properties. Finally, we use our dataset to screen for DPP dyes that can drive the reduction of protons to molecular hydrogen when illuminated as part of dye-sensitized photoelectrochemical cells or dye-sensitized colloidal photocatalysts, or as dyes for TiO<sub>2-</sub>based dye-sensitized solar cells.

scholarly journals Examining architectures of photoanode–photovoltaic tandem cells for solar water splitting

2010 ◽  
Vol 25 (1) ◽  
pp. 17-24 ◽  
Author(s):  
Jeremie Brillet ◽  
Maurin Cornuz ◽  
Florian Le Formal ◽  
Jun-Ho Yum ◽  
Michael Grätzel ◽  
...  
Keyword(s):  
Solar Cells ◽  
Water Splitting ◽  
Organic Dyes ◽  
Dye Sensitized Solar Cells ◽  
Solar Water Splitting ◽  
Dye Sensitized ◽  
Current Voltage ◽  
Squaraine Dye ◽  
Operating Current ◽  
Sensitized Solar Cells

Given the limitations of the materials available for photoelectrochemical water splitting, a multiphoton (tandem) approach is required to convert solar energy into hydrogen efficiently and durably. Here we investigate a promising system consisting of a hematite photoanode in combination with dye-sensitized solar cells with newly developed organic dyes, such as the squaraine dye, which permit new configurations of this tandem system. Three configurations were investigated: two side-by-side dye cells behind a semitransparent hematite photoanode, two semitransparent dye sensitized solar cells (DSCs) in front of the hematite, and a trilevel hematite/DSC/DSC architecture. Based on the current-voltage curves of state-of-the-art devices made in our laboratories, we found the trilevel tandem architecture (hematite/SQ1 dye/N749 dye) produces the highest operating current density and thus the highest expected solar-to-hydrogen efficiency (1.36% compared with 1.16% with the standard back DSC case and 0.76% for the front DSC case). Further investigation into the wavelength-dependent quantum efficiency of each component revealed that in each case photons lost as a result of scattering and reflection reduce the performance from the expected 3.3% based on the nanostructured hematite photoanodes. We further suggest avenues for the improvement of each configuration from both the DSC and the photoanode parts.

Tetraphenylethylene-bridged double-branched sensitizers featuring hetero-donors for dye-sensitized solar cells

2020 ◽  
Vol 44 (30) ◽  
pp. 12909-12915
Author(s):  
Yi-Qiao Yan ◽  
Yi-Zhou Zhu ◽  
Pan-Pan Dai ◽  
Jun Han ◽  
Mao Yan ◽  
...  
Keyword(s):  
Solar Cells ◽  
Organic Dyes ◽  
Photovoltaic Performance ◽  
Dye Sensitized Solar Cells ◽  
Dye Sensitized ◽  
Sensitized Solar Cells

Effects of hetero-donors on the photovoltaic performance of tetraphenylethylene-based organic dyes were systematically investigated.

Novel thermally activated delayed fluorescence materials by high-throughput virtual screening: going beyond donor–acceptor design

2021 ◽  
Vol 9 (9) ◽  
pp. 3324-3333 ◽  
Author(s):  
Ke Zhao ◽  
Ömer H. Omar ◽  
Tahereh Nematiaram ◽  
Daniele Padula ◽  
Alessandro Troisi
Keyword(s):  
Virtual Screening ◽  
Quantum Chemistry ◽  
High Throughput ◽  
Delayed Fluorescence ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
Quantum Chemistry Calculations ◽  
Donor Acceptor ◽  
Molecular Semiconductors ◽  
High Throughput Virtual Screening

125 potential TADF candidates are identified through quantum chemistry calculations of 700 molecules derived from a database of 40 000 molecular semiconductors. Most of them are new and some do not belong to the class of donor–acceptor molecules.

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