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.

芳香族小分子及其醌衍生物可用于有机晶体管、太阳能电池、热电、电池和光催化剂。这些应用利用了这些分子的光电特性，以及通过引入杂原子和/或添加官能团可以轻松调节这些特性。我们使用密度泛函紧束缚方法的 xTB 系列进行高通量虚拟筛选，以映射约 250,000 个分子的光电特性空间。生成的大量数据允许广泛了解杂原子和官能团的存在如何影响这些分子半导体的电离势、电子亲和力和光学间隙值，以及结构特征如何——单独或相互结合——允许进入光电属性空间的特定区域。最后，我们确定了这些分子的光电特性空间的表观边界：对于任何小的芳香分子来说，特性空间区域似乎都是禁区。