Modeling of Grazing-Incidence X-ray Diffraction from Naphthyl End-Capped Oligothiophenes in Organic Field-Effect Transistors

Michael J. Winokur*, Mathias K. Huss-Hansen, Andreas E. Lauritzen, Mika Torkkeli, Jakob Kjelstrup-Hansen, Matti Knaapila

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

The structure of two naphthylene-capped oligothiophene, 5,5′-bis(naphth-2-yl)-2,2′- bi- and tri- thiophene, thin-film field-effect transistor assemblies has been studied using modeling in conjunction with grazing incidence X-ray diffraction. Although the well-known herringbone molecular packing motif is observed in these films for both compounds, density functional calculations and molecular mechanics modeling give evidence for a local polymorphic ordering in which these molecules can be flipped 180° about the long axis. In one case, that of the oligothiophene trimer, a disordered surface induced phase is observed. Prospective structural models are tested and refined using various supercell constructions optimized by molecular mechanics prior to structure refinements of the thin-film scattering data.
Original languageEnglish
JournalCrystal Growth and Design
Volume20
Issue number6
Pages (from-to)3968-3978
ISSN1528-7483
DOIs
Publication statusPublished - 2020

Fingerprint Dive into the research topics of 'Modeling of Grazing-Incidence X-ray Diffraction from Naphthyl End-Capped Oligothiophenes in Organic Field-Effect Transistors'. Together they form a unique fingerprint.

Cite this