Presentation Information
[9p-C214-9]Construction of two-dimensional crystal lattice energy maps for organic semiconductors
〇Yu Homma1, Hiroyuki Matsui1 (1.ROEL, Yamagata Univ.)
Keywords:
organic semiconductor,conjugated core,materials informatics
In organic semiconductors, the relative arrangement of adjacent conjugated cores influences intermolecular interactions and charge-transport properties. For benzothienobenzothiophene (BTBT)-based molecules, which tend to form layered crystals, crystal structures having different in-plane arrangements depending on the substituents have been reported experimentally. However, it is not yet sufficiently understood what crystal structures can exist when a broader range is explored. The aim of this study was to clarify the range of in-plane arrangements in which the BTBT core is energetically stabilized. Starting from the known crystal structures of BTBT-based molecules, we constructed two-dimensional layered crystals, systematically varied the in-plane lattice constants a, b, and γ, and built a lattice-energy map over a crystallographically non-redundant coordinate space.