Substrate Induced Molecular Conformations in Rubrene Thin Films: A Thickness Dependent Study

TL;DR

This study investigates how substrate type and film thickness influence molecular conformations in rubrene thin films, combining experimental spectroscopy, microscopy, and theoretical calculations to inform organic electronic device optimization.

Contribution

It provides a comprehensive analysis of substrate and thickness effects on rubrene molecular conformations using combined experimental and theoretical methods.

Findings

Ag substrates support higher quality rubrene films.

Molecular conformation varies with film thickness and substrate.

Substrate choice impacts film morphology and electronic properties.

Abstract

A systematic experimental and theoretical study about substrate induced molecular conformation in rubrene thin films by varying film thickness from sub-monolayer to multilayer, which currently attracts substantial attention with regard to its application in organic electronics, is performed. The clean polycrystalline Au and Ag were used as noble-metals, whereas, H passivated and SiO2 terminated Si (100) were used as dielectric substrates. Angle dependent near edge x-ray absorption fine structure spectroscopy (NEXAFS) was employed to understand the molecular conformation whereas atomic force microscopy (AFM) was used to investigate the surface morphologies of the films. X-ray absorption spectra (XAS) of rubrene molecules with flat and twisted conformations were calculated using density functional theory (DFT). All the observed NEXAFS spectra of rubrene thin films at various thicknesses and onto different substrates were explained in terms of different combination of the spectral intensity from the twisted and the flat molecules. In contrast to general findings, comparatively rough polycrystalline Ag surface is found to support growth of better quality rubrene films. The results have important implications for the understanding of the substrate induced molecular conformations in rubrene thin films with its thickness and are beneficial for the improvement of the device performance.