Abstract
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.
Highlights
IntroductionThe di(p-chlorophenyl) derivative of diketopyrrolopyrrole (DPP) absorbs most of the visible spectrum, re ecting back only red light
The use of dyes and pigments is inherently linked to their ability to absorb light
We have demonstrated the transferability of our previously developedxTB-based high-throughput virtual screening approach to dye structures
Summary
The di(p-chlorophenyl) derivative of diketopyrrolopyrrole (DPP) absorbs most of the visible spectrum, re ecting back only red light. As a result this DPP1,2 is a red pigment, world famous as Ferrari red or pigment red 254. The use of organic dyes and pigments is not limited to providing colour, they nd application in dyesensitized solar-cells (DSSCs)[4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20] dye-sensitized photocatalysts[21,22,23,24,25,26] and in organic electronics, for example in organic eld-effect transistors (OFETs),[2,27,28] organic photovoltaics (OPV)[29] and materials for singlet ssion.[30,31,32,33] In DSSCs, the ability of a dye to absorb light of a particular range of wavelengths and inject photoexcited electrons or holes into a semiconductor that would otherwise be transparent to that light, leads to the generation of an electrical current.[34]
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