Virtual screening of n-type organic semiconductors using exhaustive band structure calculations

Abstract

We performed a virtual screening of high-mobility n-type organic semiconductor materials using the Cambridge Structural Database (CSD) and large-scale band structure calculations. Over 220,000 crystal structures from the CSD were preliminarily screened, narrowing the selection to 461 candidates with suitable lowest unoccupied molecular orbital levels for n-type transistors. These materials were further analyzed through density functional theory band structure calculations to estimate effective mass tensors, a key indicator of mobility. Finally, we identified the materials with small and isotropic effective masses for use in flexible electronic devices.

Keywords

• Organic semiconductors
• band structures
• density functional theory
• materials informatics
• organic transistors