Design and Verification of Thermosetting Benzoxazoles with Excellent Dielectric Properties and Thermostability via the Materials Genome Approach (MGA)

Dielectric polymer materials with excellent heat resistance, ultralow dielectric constant, and low dielectric loss are widely used in microelectronics and the aerospace industry. Nonetheless, researching these polymers presents a significant challenge as it requires a precise balancing of various performance aspects of the material. In this study, we propose a materials genome approach to designing and screening thermosetting benzoxazole resins that feature excellent dielectric properties and good heat resistance. Candidate structures are initially designed through high-throughput methods based on the materials genome approach and are subsequently screened in two distinct steps. The most promising resin, 2F-QNBO, is first identified theoretically and subsequently verified experimentally. The results indicate that the cured product of 2F-QNBO exhibits a 5% weight loss temperature (Td5) of 547 °C. It shows near-constant dielectric constants from 1 to 10 GHz, stabilizing at 1.96 at 10 GHz and demonstrates a slight increase in dielectric loss over this frequency range, reaching 0.0177 at 10 GHz. Overall, it shows good frequency stability over a wide frequency range. It can also be dissolved in common solvents such as tetrahydrofuran and dichloromethane and features good dielectric properties, excellent molding processability, and high-temperature resistance. This study demonstrates the reliability and effectiveness of a high-throughput design and computational screening method grounded in the concept of materials genomics. It presents an approach for developing dielectric polymers with high thermal stability.