Density functional theory of molecular structure for thin diblock copolymer films on chemically heterogeneous surfaces

Abstract

A density functional theoretical formalism is applied to study the ordering of block copolymers near patterned surfaces. This formalism is capable of resolving with molecular-level detail the structure of the system in the directions parallel and perpendicular to an interface. The results of theoretical predictions are in good agreement with those of molecular simulations. This formalism permits a systematic study of the effects of temperature, chain architecture, surface–polymer interaction energy, and pattern shape and size on the surface-induced ordering that occurs in systems consisting of block copolymers deposited on chemically heterogeneous surfaces.