[20a-B104-1~11] 12.4 Organic light-emitting devices and organic transistors

△ [20a-B104-4] Search for High Mobility π-Conjugated Cores Based on Interatomic Transfer Integrals

〇(B)Koki Ozawa¹, Tomoharu Okada¹, Hiroyuki Matsui¹ (1.ROEL, Yamagata Univ.)

Keywords:organic semiconductors, transfer integrals, materials infomatics

For organic semiconductors, the larger the intermolecular transfer integral, the higher the mobility is expected to be. However, conventional transfer integrals can only be calculated on molecular pairs, and the contribution of each atom cannot be analyzed. In this study, the intermolecular transfer integral t is decomposed into interatomic transfer integrals u_i,j as t=Σ_i,ju_i,j and statistically analyzed to identify the π-conjugated cores where the transfer integral is likely to be large.