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 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.
Highlights
Small aromatic molecules and their quinone derivatives find use in organic transistors, solarcells, thermoelectrics, batteries and photocatalysts
Using the (TD-)B3LYP/aug-cc-pVTZ data we fitted a linear model that calibrates the xTB predictions to those predicted by density functional theory (DFT)
We can consider the global topography of the property space of small aromatic molecules by considering the convex hulls shown in Fig. 9, which enclose the property space occupied by certain sub-sets of molecules
Summary
Small aromatic molecules and their quinone derivatives find use in organic transistors, solarcells, 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. The same types of molecules, when in solution, find use as fluorescence sensors[11,12], photoredox catalysts for organic synthesis[13], and as redox flow battery analytes and/or catholytes[14] All of these applications exploit the (opto) electronic properties of these molecules and the ease by which these properties can be tuned by the introduction of heteroatoms, e.g., replacing a –CH– group in a benzene ring by a nitrogen atom, or by the addition of functional groups, e.g., replacing hydrogen atoms by electron donating amino (-NH2) or electron withdrawing nitro (-NO2) functional groups. We examine the most prevalent molecular skeletons in different regions of the property space and discuss our results in the context of the (possible) applications of these molecules
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