Two-Factor Authentication of Dynamic Disorder for Computational Screening of High-Mobility Organic Semiconductors

Suppression of dynamic disorder, i.e., thermal fluctuations of intermolecular transfer integrals J, is a cornerstone of efficient charge transport in crystalline organic semiconductors (OSCs). Physically, disorder amplitude σJ is a product of two factors: molecular coordinate fluctuations, depending on the strength of intermolecular interactions in an OSC, and the corresponding gradient ∇J. We build this insight into a family of new disorder descriptors, TIGER, and a computational screening protocol based thereupon, demonstrating their transferability and power to reveal both new structures with calculated intrinsic mobilities up to 60 cm2 V-1 s-1 and previously known high-mobility OSCs. As a result, our physics-inspired two-factor feature engineering and computational screening methodology provides ready-to-use tools for efficient digital materials discovery.