Harnessing Molecular Simulations to advance Electronics and Photovoltaics

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Full title: Harnessing Molecular Simulations to advance Electronics and Photovoltaics: design rules for the selective deposition of metals by novel condensation techniquesSummary:Copper and silver are key to electronics and photovoltaics. However, depositing in a controlled manner these metals on a given surface is a slow and costly process. We have recently discovered that a thin layer of specific organofluorine compounds enables the selective deposition of copper and silver. This unconventional approach is fast and inexpensive, but our understanding of its molecular-level details is presently very limited. This project will investigate the interplay between the metal-organofluorine interaction strength and the polymer-polymer intermolecular interactions by combining density functional theory and classical molecular dynamics - thus identifying concrete design rules to further electronics and photovoltaics.Background:Copper and silver are the conductors of choice for a myriad of current and emerging applications, particularly electronics and photovoltaics. However, depositing in a controlled manner these metals on a given surface is a slow process that becomes increasingly costly as the scale of features is reduced. The Hatton group (Warwick Chemistry) have recently reported the remarkable finding that an extremely thin (10 nm) printed layer of specific organofluorine compounds enables selective deposition of copper and silver vapour, with metal condensing only where the organofluorine layer is not. This unconventional approach is fast, inexpensive, avoids metal waste and the use of harmful chemical etchants, and leaves the metal surface uncontaminated - the latter being particularly important for frontier applications in sensors and organic electronics.However, our understanding of the underlying physical processes and the factors that control selective condensation of metals onto organic/polymeric surfaces is presently very limited. For instance, recent experimental evidence suggests that very similar organofluorine compounds display dramatically different abilities in preventing the metal to condensate.This project seeks to address this knowledge gap by elucidating the complex interplay between the metal-organofluorine interaction strength and the polymer-polymer intermolecular interactions. By means of a blended approach featuring density functional theory calculations as well as classical molecular dynamics, we will explore the diffusivity of the metallic atoms at the interface with a diverse portfolio of organofluorine compounds, with the aim of unravelling the structure-function relation at the heart of their ability to prevent the nucleation of metallic clusters. Such insight is phenomenally challenging to obtain experimentally and will serve to identify concrete design rules for this novel condensation technique.