[17p-M_B104-1~11] 12.3 Functional Materials and Novel Devices

2:15 PM - 2:30 PM JST(5:15 AM - 5:30 AM UTC)

[17p-M_B104-2] Fused Ring Database for Organic Semiconductor Material Discovery

〇Hiroyuki Matsui¹, Koki Ozawa^1,2 (1.ROEL, Yamagata Univ., 2.JSPS Research Fellow)

Keywords:

materials informatics,data-driven,quantum chemistry calculations

Molecular structure generation and property calculation in computers are expected to significantly expand the search space for organic materials. Although databases such as QM9 and COMPAS are available, datasets tailored for organic semiconductors remain limited. In this study, we constructed a fused ring database of approximately 140,000 compounds using a new structure generation method combined with DFT calculations. This database specifically targets electronic properties suitable for organic semiconductors, featuring a large number of compounds with shallow HOMO, deep LUMO, and narrow HOMO-LUMO gaps. This work provides an extensive resource for the accelerated discovery of high-performance organic electronic materials.