[5p-A504-1~17] 12.2 Characterization and Materials Physics

[5p-A504-17] Organic device material research by large-scale electronic state calculation and data science

〇Takeo Hoshi¹, Yukiya Abe¹, Kentaro Oohira¹, Koji Hukusima², Takatoshi Fujita³, Yuji Mochizuki^4,5 (1.Tottori Univ., 2.Univ. Tokyo, 3.Inst. Mol. Sci., 4.Rikkyo Univ., 5.IIS U. Tokyo)

Keywords:organic semiconductor, large-scale electrnic state calculations, data science

Organic device material was investigated by large-scale electronic state calculation and data science. We will report the cases of organic polymer poly-(phenylene-ethynylene) and pentacene/C60 interface. The 40,000 polymer samples were classified by the data science (pricinple component analysis). The interface systems with 500-700K atoms were analyzed for the transport path by the propagation function. These results form a foundation of device property discusson.