TY - JOUR
AU1 - Wilbraham, Liam
AU2 - Smajli, Denisa
AU3 - Heath-Apostolopoulos, isabelle
AU4 - Zwijnenburg, Martijn
AU5 - 
AB - ARTICLE https://doi.org/10.1038/s42004-020-0256-7 OPEN Mapping the optoelectronic property space of small aromatic molecules 1 1 1 1 Liam Wilbraham , Denisa Smajli , Isabelle Heath-Apostolopoulos & Martijn A. Zwijnenburg * Small aromatic molecules and their quinone derivatives find use in organic transistors, solar- cells, thermoelectrics, batteries and photocatalysts. These applications exploit the optoe- lectronic properties of these molecules and the ease by which such properties can be tuned by the introduction of heteroatoms and/or the addition of functional groups. 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 molecules. The large volume of data generated allows for a broad understanding of how the presence 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 aromatic molecule. Department of Chemistry, University College London, 20 Gordon Street, London 
TI - Mapping the Optoelectronic Property Space of Small Aromatic Molecules
DO - 10.26434/chemrxiv.8950718
DA - 2019-12-04
UR - https://www.deepdyve.com/lp/unpaywall/mapping-the-optoelectronic-property-space-of-small-aromatic-molecules-aMMtqNQQ9q
DP - DeepDyve
ER -