Materials Science

Mapping the Optoelectronic Property Space of Small Aromatic Molecules


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.

Version notes

Added results for calibrated xTB and some additional analysis


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Supplementary material

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small molecules high throughput screening ESI chemrxiv
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unsub dft xtb data
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sub xtb data