Accelerated Discovery of Potential Organic Dyes for Dye‐Sensitized Solar Cells by Interpretable Machine Learning Models and Virtual Screening

Solar RRL ◽  
2020 ◽  
Vol 4 (6) ◽  
pp. 2000110
Author(s):  
Yaping Wen ◽  
Lulu Fu ◽  
Gongqiang Li ◽  
Jing Ma ◽  
Haibo Ma
Keyword(s):  
Machine Learning ◽  
Solar Cells ◽  
Virtual Screening ◽  
Organic Dyes ◽  
Dye Sensitized Solar Cells ◽  
Learning Models ◽  
Dye Sensitized ◽  
Interpretable Machine Learning ◽  
Sensitized Solar Cells ◽  
Machine Learning Models

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.

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.

X-shaped organic dyes with a quinoxaline bridge for use in dye-sensitized solar cells

2013 ◽  
Vol 1 (34) ◽  
pp. 9697 ◽  
Author(s):  
Xuefeng Lu ◽  
Xiaowei Jia ◽  
Zhong-Sheng Wang ◽  
Gang Zhou
Keyword(s):  
Solar Cells ◽  
Organic Dyes ◽  
Dye Sensitized Solar Cells ◽  
Dye Sensitized ◽  
Sensitized Solar Cells

scholarly journals D–A–π–A organic dyes with tailored green light absorption for potential application in greenhouse-integrated dye-sensitized solar cells

2021 ◽  
Vol 5 (4) ◽  
pp. 1171-1183 ◽  
Author(s):  
Alessio Dessì ◽  
Dimitris A. Chalkias ◽  
Stefania Bilancia ◽  
Adalgisa Sinicropi ◽  
Massimo Calamante ◽  
...  
Keyword(s):  
Solar Cells ◽  
Light Absorption ◽  
Potential Application ◽  
Organic Dyes ◽  
Dye Sensitized Solar Cells ◽  
Green Light ◽  
Design And Synthesis ◽  
Dye Sensitized ◽  
Sensitized Solar Cells

In this paper, we present the design and synthesis of three organic dyes specially developed for the fabrication of dye-sensitized solar cells with potential application in greenhouses cladding.

N-Alkyl- and N-aryl-dithieno[3,2-b:2′,3′-d]pyrrole-containing organic dyes for efficient dye-sensitized solar cells

Tetrahedron ◽  
2014 ◽  
Vol 70 (12) ◽  
pp. 2141-2150 ◽  
Author(s):  
Akhil Gupta ◽  
Melissa M.A. Kelson ◽  
Vanessa Armel ◽  
Ante Bilic ◽  
Sheshanath V. Bhosale
Keyword(s):  
Solar Cells ◽  
Organic Dyes ◽  
Dye Sensitized Solar Cells ◽  
Dye Sensitized ◽  
Sensitized Solar Cells
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