These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
4 files

Mapping the Optoelectronic Property Space of Small Aromatic Molecules

submitted on 18.07.2019, 13:18 and posted on 19.07.2019, 13:24 by Liam Wilbraham, Denisa Smajli, isabelle Heath-Apostolopoulos, Martijn Zwijnenburg

We perform a high-throughput virtual screening using the xTB family of density functional tight-binding methods to map the optoelectronic property space of ~250,000 aromatic molecules and quinone derivatives that find application in organic transistors, solar-cells, thermoelectrics, batteries and photocatalysts. The large volume of data generated allows for a broad understanding of how the presence of a wide range of heteroatoms and functional groups affect the ionisation potential, electron affinity and optical gap values of these molecular semiconductors and how the structural features – on their own or in combination with one another – allow access to particular regions of the optoelectronic property space. Finally, we identify the apparent boundaries of the optoelectronic property space for these molecules: regions of property space that appear off limits for any small conjugated cyclic organic molecule.


EPSRC EP/N004884/1


Email Address of Submitting Author


University College London


United Kingdom

ORCID For Submitting Author


Declaration of Conflict of Interest

no conflict of interest