Influence of self-assembled monolayers on the growth and crystallization of rubrene films: a molecular dynamics study

Abstract

At present, rubrene, which exhibits a high charge mobility, has become one of the most promising organic semiconductors because of its potential applications in organic thin-film transistors (OTFTs). The performance of organic molecule crystalline films is governed by both their molecular packing state phase and their molecular structures, which are greatly influenced by the growth process and inducing layer. In this paper, molecular dynamics (MD) simulations were performed to study the deposition behavior and crystallization of rubrene films. Four systems with different self-assembled monolayers (SAMs) were constructed to investigate the microscopic configuration of rubrene deposition, their interfacial reactions, and to further discuss how the template structures affect the crystallization of rubrene molecules. Our results suggest that the phase states of the inducing layer exhibit a significant effect on the rubrene growth. The theoretical results are consistent with the experimental findings and provide theoretical assistance on the further design of appropriate inducing layers for the crystallization of organic molecules.