Simulation study of the effect of molar mass dispersity on domain interfacial roughness in lamellae forming block copolymers for directed self-assembly

A coarse-grained molecular dynamics model was used to study the thin film self-assembly and resulting pattern properties of block copolymer (BCP) systems with various molar mass dispersities. Diblock copolymers (i.e. A-b-B type) were simulated in an aligned lamellar state, which is one of the most common patterns of potential use for integrated circuit fabrication via directed self-assembly of BCPs. Effects of the molar mass dispersity (Crossed D sign) on feature pitch and interfacial roughness, which are critical lithographic parameters that have a direct impact on integrated circuit performance, were simulated. It was found that for a realistic distribution of polymer molecular weights, modeled by a Wesslau distribution, both line edge roughness (LER) and line width roughness (LWR) increase approximately linearly with increasing Crossed D sign, up to ∼45% of the monodisperse value at Crossed D sign = 1.5. Mechanisms of compensation for increased A-A and B-B roughness were considered. It was found that long and short chain positions were not correlated, and that long chains were significantly deformed in shape. The increase in LWR was due to the increase in LER and a constant correlation between the line edges. Unaligned systems show a correlation between domain width and local molecular weight, while systems aligned on an alternating pattern of A and B lines did not show any correlation. When the volume fraction of individual chains was allowed to vary, similar results were found when considering the Crossed D sign of the block as opposed to the Crossed D sign of the entire system.