Harnessing Molecular Simulations to advance Electronics and Photovoltaics

全文标题：利用分子模拟来推进电子和光伏：通过新型冷凝技术选择金属沉积的设计规则摘要：铜和银是电子和光伏的关键。然而，在给定的表面上以受控的方式沉积这些金属是一个缓慢而昂贵的过程。我们最近发现，一层薄薄的特定有机氟化合物可以选择性沉积铜和银。这种非常规的方法快速而廉价，但我们对其分子水平细节的了解目前非常有限。该项目将通过结合密度泛函理论和经典分子动力学来研究金属-有机氟相互作用强度和聚合物-聚合物分子间相互作用之间的相互作用，从而确定进一步电子和光伏的具体设计规则。背景：铜和银是众多当前和新兴应用的首选导体，特别是电子和光伏。然而，在给定的表面上以受控的方式沉积这些金属是一个缓慢的过程，随着特征规模的缩小，成本会越来越高。哈顿小组（华威化学）最近报告了一项了不起的发现，一层极薄（10纳米）的特定有机氟化合物印刷层可以选择性地沉积铜和银蒸汽，金属只在有机氟层没有的地方凝结。这种非常规的方法快速，廉价，避免了金属废物和有害化学腐蚀剂的使用，并且使金属表面不受污染-后者对于传感器和有机电子的前沿应用尤其重要。然而，我们对潜在的物理过程和控制金属在有机/聚合物表面上选择性冷凝的因素的理解目前非常有限。例如，最近的实验证据表明，非常相似的有机氟化合物在防止金属凝聚方面表现出截然不同的能力。该项目旨在通过阐明金属-有机氟相互作用强度和聚合物-聚合物分子间相互作用之间的复杂相互作用来解决这一知识差距。通过密度泛函理论计算和经典分子动力学的混合方法，我们将探索金属原子在不同有机氟化合物组合界面上的扩散率，目的是揭示其阻止金属团簇成核能力的结构-功能关系。这样的见解是非常具有挑战性的实验获得，将有助于确定具体的设计规则，这种新颖的冷凝技术。

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.