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Combinatorial introduction of heteroatoms in the two-dimensional framework ofaromatic hydrocarbons opens up possibilities to design compound librariesexhibiting desirable photovoltaic and photochemical properties. Exhaustiveenumeration and first-principles characterization of this chemical spaceprovide indispensable insights for rational compound design strategies. Here,for the smallest seventy-seven Kekulean-benzenoid polycyclic systems, we revealcombinatorial substitution of C atom pairs with the isosteric and isoelectronicB, N pairs to result in 7,453,041,547,842 (7.4 tera) unique molecules. Wepresent comprehensive frequency distributions of this chemical space, analyzetrends and discuss a symmetry-controlled selectivity manifestable in synthesisproduct-yield. Furthermore, by performing high-throughput ab initio densityfunctional theory calculations of over thirty-three thousand (33k)representative molecules, we discuss quantitative trends in the structuralstability and inter-property relationships across heteroarenes. Our resultsindicate a significant fraction of the 33k molecules to be electronicallyactive in the 1.5-2.5 eV region, encompassing the most intense region of thesolar spectrum, indicating their suitability as potential light-harvestingmolecular components in photo-catalyzed solar cells.

The Chemical Space of B, N-substituted Polycyclic Aromatic Hydrocarbons: Combinatorial Enumeration and High-Throughput First-Principles Modeling