Presentation Information
[10a-P03-16]Searching for high-mobility crystal structures by lattice axis length engineering
〇Yu Homma1, Tomoharu Okada1, Koki Ozawa1, Hiroyuki Matsui1 (1.ROEL, Yamagata Univ.)
Keywords:
organic semiconductor,conjugated core,materials informatics
The charge transport in organic semiconductors depends on the crystallographic arrangement of their constituent conjugated cores. For conjugated cores such as [1]benzothieno[3,2-b][1]benzothiophene (BTBT), it is known that changing the substituents alters the crystal packing. This leads to changes in mobility, suggesting that controlling the crystal structure through substituent engineering is a strategy for improving charge mobility. The objective of this study is to explore the theoretical mobility limit of the BTBT core. To achieve this, we computationally optimize the structure by systematically expanding and compressing its crystal axes and then calculate the effective mass, which is a key indicator of mobility.