Computational modeling of block-copolymer directed self-assembly

Directed self-assembly (DSA) is a potentially promising method of writing lithographic patterns on a sub-40 nm length-scale. While the utility of DSA has been demonstrated in principle, there are many challenges that need to be solved before its wide adoption in the semiconductor industry. Computational modeling is crucial in addressing many of those challenges, for example, optimizing polymer formulations, producing a better pattern, or predicting the defect density. In particular, the use of mesoscale approaches such as Self-Consistent Field Theory (SCFT), coarse-grained Monte Carlo, coarse-grained Molecular Dynamics, and Dynamic Density Functional Theory (DDFT) to describe polymer morphology—both bulk and in confinement—is now widespread. These models are used to predict phase behavior of block copolymers in thin films (undirected self-assembly), as well as in cases of chemo- and graphoepitaxy (DSA). In the near future, modeling is expected to be an integral part of formulation design and screening process. © 2013 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2015, 53, 90–95     

Graphoepitaxial assembly of cylinder forming block copolymers in cylindrical holes

The graphoepitaxial assembly of cylinder‐forming block copolymers assembled into holes is investigated through theoretically informed coarse grained Monte Carlo simulations (TICG MC). The aim is to identify conditions leading to assembly of cylinders that span the entire thickness of the holes, thereby enabling applications in lithography. Three hole geometries are considered, including cylinders, elliptical cylinders, and capsule‐shaped holes. Four distinct morphologies of cylinder forming poly(styrene‐b‐methyl methacrylate) (PS‐b‐PMMA) block copolymers are observed in cylinders and elliptical holes, including cylinders, spheres, partial cylinders, and wall‐bound cylinders. Additional morphologies are observed in capsule‐shaped holes. PMMA cylinders that extend through the entire hole are found with PMMA‐wetting surfaces; a weak wetting condition is needed on the bottom of the hole and a strong wetting condition is necessary on the sides of the hole. Simulated are also used to explore the morphologies that arise when holes are overfilled, or when PMMA homopolymers are added in blends with copolymers. We find that overfilling can alter considerably the morphological behavior of copolymers in cylinders and, for blends; we find that when the homopolymer concentration is >10%, the range of conditions for formation of PMMA cylinders that extend through the entire hole is increased. In general, results from simulations (TICG) are shown to be comparable to those of self‐consistent (SCFT) calculations, except for conditions where fluctuations become important. © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2015 , 53, 430–441     

Controlling interfacial interactions for directed self assembly of block copolymers

Over the past 15 years, block copolymer lithography has emerged as its own research field within the broader block copolymer and polymer thin film communities. This distinction is associated with the unique requirements set by the semiconductor device industry, such as low-defect densities, precise feature registration, and complex pattern layouts. To achieve perfection in block copolymer lithography, the surface and substrate interactions must be carefully tuned to control domain ordering in three dimensions. This perspective discusses recent modeling efforts that underline the challenges of predicting interfacial interactions and the resulting block copolymer structures. We emphasize studies that facilitate the design and interpretation of experiments, including materials selection, guiding pattern geometry, and selecting tools for three-dimensional metrology. Finally, we propose that translation of block copolymer lithography to semiconductor manufacturing will require integrated experimental and modeling efforts to interrogate the vast parameter space that controls both lateral and out-of-plane ordering. © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2015 , 53, 96–102     

Ordering of Diblock Copolymer Materials on Patterned Substrates: a Single Chain in Mean Field Simulation Study

Summary: The directed assembly of diblock copolymers on patterned substrates is a way to create nanoscopically structured materials. We study the structure and kinetics of diblock copolymers on patterned substrates by simulating a large ensemble of independent chains in an external field. This external field depends on the density created by the ensemble of molecules and it is frequently updated as to mimic the instantaneous interactions of a molecule with its neighbors. This approximate, particle-based field theoretical method allows (i) to incorporate arbitrary chain architecture (ii) to include fluctuations and (iii) the explicit propagation of the chain conformations in time permits us to study the kinetics of structure formation. The factors that control the accuracy of the method are quantitatively discussed and the reconstruction of the soft morphology at substrate patterns that deviate from the periodic morphology of the diblock in the bulk are illustrated.