Presentation Information
[10p-B31-4]Data-Driven High Throughput Simulations for Designing Organic Semiconductors
〇Hiroyuki Matsui1, Satoshi Murasugi1, Yuya Yoshida1, Yu Homma1, Rikuo Suzuki1, Koki Ozawa1 (1.ROEL, Yamagata Univ.)
Keywords:
organic semiconductors,simulations,database
Understanding and controlling crystal structures are crucial for improving the mobility of organic semiconductors. The Cambridge Structural Database (CSD) currently contains over one million crystal structures. Combination of this vast dataset with recent data-driven research methods and high-throughput theoretical calculations is highly expected to be utilized in designing organic semiconductor crystal materials. Theory-led crystal structure prediction is also anticipated to significantly accelerate the design of these materials. In this presentation, we will introduce three of our data-driven high-throughput simulation-based researches on organic semiconductor crystals: doping to organic semiconductor single crystals, strain-induced crystal structure explaration, and the statistical analysis of transfer integrals.