Self-Consistent Field Theory Investigation of Directed Self-Assembly in Cylindrical Confinement

We use self-consistent field theory to study the self-assembly of cylinder-forming diblock copolymers confined in a cylindrical prepattern. This situation arises in contact holesthe hole shrink problemwhere the goal is to produce a cylindrical hole with reduced dimensions relative to a guiding prepattern. In this study, we focus on systems with a critical prepattern dimension ranging from 50 nm to 100 nm that consequently lead to the formation of a single cylinder in the middle of the hole. We find that a variety of defect morphologies arise from the self-assembly process and are strongly governed by the prepattern dimensions, wetting conditions as well as the polymer molecular weight. We also consider blends of diblock copolymers and homopolymers and determine optimal blending configurations that not only favor the formation of the desired cylindrical morphology but also extend the processing window relative to the pure diblock case. When defective structures form inside the prepattern, we compute their formation energy and use the string method to examine the kinetic pathways for the transition from the defective state to the perfect cylindrical state. (c) 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2015, 53, 142-153