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
Isabelle Heath-Apostolopoulos, Diego Vargas-Ortiz, Liam Wilbraham, Kim E. Jelfs, Martijn A. Zwijnenburg
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.
Topics & Concepts
Organic dyeMaterials scienceOrganic solar cellHigh-throughput screeningThroughputOptoelectronicsNanotechnologyChemistryComputer scienceWirelessChemical engineeringTelecommunicationsPolymerEngineeringBiochemistryComposite materialTiO2 Photocatalysis and Solar CellsQuantum Dots Synthesis And PropertiesAdvanced Photocatalysis Techniques