LAUSR

Abstract Anthracene derivatives constitute the active elements in high performance organic semiconductors and in order to find ubiquitous electronics applications, the investigation of new materials with high stability and mobilities is critical. Despite the versatility of substituent groups in anthracene and the extensive research works on anthracene derivatives, the exploration and discovery of high-performance anthracene derivatives can be impeded by the difficulty in molecular designing and synthesis techniques. Theoretical modeling is a powerful instrument and a variety of modeling methods with different accuracy levels have been reported. However, there is no systematic research work on theoretical prediction of the fundamental properties of anthracene derivatives so far. Here, density functional theory calculations are performed on anthracene derivatives to systematically address the prediction accuracy in energy levels as compared to our experimental data and it is shown that the PBE0/6-311G(d,p) is a more cost-effective method. Based on the influence of diverse substituent groups on energy levels, we present a strategy to design high-performance anthracene derivatives with specific energy levels, which are predicted to be excellent candidates for charge transfer materials. Therefore, the strategy may offer a guide for tailoring materials' functional properties via modifications of the molecular units before materials synthesis and open up new possibilities for the discovery of rising organic semiconductors.