Virtual Screening for High Carrier Mobility in Organic Semiconductors

Low carrier mobilities still hamper the use of organic semiconductors in many applications. Using a staged virtual screening approach we compute the electronic couplings and intramolecular reorganization energies as two main descriptors for charge mobility for a set of 95 445 molecular crystals extracted from the Cambridge Structural Database (CSD). As a final step, on the basis of the calculated coupling values, we identify materials with long-range charge percolation pathways. Thus we readily find many acclaimed compounds as well as a number of most promising materials that have not yet been considered for an application in organic electronics. Together with the unique metadata provided in the CSD, the large descriptor database allows us to extract important trends and correlations that will further accelerate the theoretical design and discovery of high mobility organic semiconductors.