Ferroelectric (FE) materials offer many useful properties and are employed in various devices, including nonvolatile memory, capacitors, sensors and actuators. Organic FE materials have many advantages over ceramic FE materials including inexpensive processability, compatibility with a range of substrates, and flexibility. Poly(vinylidene difluoride), or PVDF, is the FE polymer with the highest known remnant polarization and also exhibits good solvent compatibility and thermal stability. PVDF has several crystalline polymorphs, of which the beta-phase has the optimal FE properties for electronic devices. However, the alpha phase, which is not FE, tends to crystallise under most conditions. The aim of this project is to use computer simulations to investigate the effect of a surface on the polymorph formation.
One of the key challenges in simulating these types of systems is the different length and time scales involved and this requires a multiscale modelling approach. This project will use a combination of quantum and classical molecular simulation techniques, and will involve collaboration with experimental groups. Research findings will be important for a wide range of applications using polymer thin films or polymer composites.