Mapping the optoelectronic property space of small aromatic molecules.

ABSTRACT: Small aromatic molecules and their quinone derivatives find use in organic transistors, solar-cells, thermoelectrics, batteries and photocatalysts. These applications exploit the optoelectronic 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 t

SUBMITTER: Wilbraham L 

PROVIDER: S-EPMC9814262 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature