Design of Linearly Substituted Fullerene Bis-Adducts with High Dielectric Constants Based on Theoretical Calculations

The low dielectric constants of organic semiconductors, relative to those of inorganic materials, are an intrinsic limitation. Improving the dielectric constant is important for the development of organic electronics. In this study, we established a method for increasing the dielectric constant of fullerene derivatives based on theoretical calculations and cheminformatics. We designed linearly substituted C70 fullerene bis-adducts with two different substituents and investigated the properties of the thin film devices. The bis-adducts had relatively high dielectric constants and moderate electron mobilities. Our study reveals that high-throughput computational screening is an effective strategy for the design of fullerene bis-adducts with high dielectric constants. Improving the dielectric constant of organic semiconductors is important for overcoming their intrinsic drawback in performance relative to that of inorganic materials. A methodology for increasing the dielectric constants of fullerene derivatives has been established based on theoretical calculations. We designed linearly substituted C70 bis-adducts with two different substituents based on theoretical predictions and investigated their properties.