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

Abstract

The structure of two naphthylene-capped oligothiophene, 5,5 -bis(naphth-2-yl)-2,2bi-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 1

Solid-State Properties and Spectroscopic Analysis of Thin-Film TPBi

“…As a result, we can be confident that the molecules within the thin film are predominantly oriented with the c crystallographic axis along the surface normal (Figure b). In this particular case, the annealed samples show no obvious sign of surface-induced phases (SIP) or polymorphism . The d hkl spacings of 14.25 and 7.12 Å from the GIXRD experiment match those from the unit cell data (14.28 and 7.14 Å for the d (002) and d (004) planes, respectively).…”

“…In this particular case, the annealed samples show no obvious sign of surface-induced phases (SIP) or polymorphism. 33 The d hkl spacings of 14.25 and 7.12 Å from the GIXRD experiment match those from the unit cell data (14.28 and 7.14 Å for the d(002) and d(004) planes, respectively). The upright orientation adopted by TPBi, with the (001) plane (a−b face) exposed at the surface (Figure 3b), can be rationalized via intermolecular forces and surface energy considerations.…”

A Simple Dithieno[3,2‐b:2′,3′‐d]pyrrol‐Rhodanine Molecular Third Component Enables Over 16.7% Efficiency and Stable Organic Solar Cells

“…[38] According to the previous literature, we have made proper background corrections. [39,40] The GIWAXS patterns for PM6:ITC6-4Cl blend films evolve with increased DR8 contents (Figure 5a), with those for neat films of ITC6-4Cl and DR8 presented in Figure S13 in the Supporting Information. The corresponding scattering profiles in the out-of-plane (OOP) and in-plane (IP) directions are shown in Figure 5b for both binary and ternary blend films.…”