Microstructural Model of Indacenodithiophene--benzothiadiazole Polymer: π-Crossing Interactions and Their Potential Impact on Charge Transport.

Morphological and electronic properties of indacenodithiophene--benzothiadiazole (IDTBT) copolymer with varying molecular weights are calculated through combined molecular dynamics (MD) and quantum chemical (QC) methods. Our study focuses on the polymer chain arrangements, interchain connectivity pathways, and interplay between morphological and electronic structure properties of IDTBT. Our models, which are verified against GIWAXS measurements, show a considerable number of BT-BT π-π interactions with a (preferential) perpendicular local orientation of polymer chains due to the steric hindrance of bulky side chains around IDT.