Harnessing Molecular Simulations to advance Electronics and Photovoltaics

利用分子模拟推进电子和光伏技术的发展

• 批准号: 2729676
• 金额: --
• 依托单位: University of Warwick
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2022
• 资助国家: 英国
• 起止时间: 2022 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2729676
• 关键词: Harnessing; Molecular; Simulations; advance; Electronics

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.

完整标题：利用分子模拟推进电子学和光电子学：通过新型冷凝技术选择性沉积金属的设计规则摘要：铜和银是电子学和光电子学的关键。然而，以受控方式将这些金属沉积在给定表面上是缓慢且昂贵的过程。我们最近发现，特定有机氟化合物的薄层能够选择性地沉积铜和银。这种非传统的方法是快速和廉价的，但我们对其分子水平细节的理解目前非常有限。该项目将研究金属-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，通过结合密度泛函理论和经典分子动力学-从而确定具体的设计规则，以进一步的电子学和photopherics.Background：铜和银是导体的选择无数的电流和新兴的应用，特别是电子学和photopherics. In。然而，以受控的方式在给定表面上沉积这些金属是一个缓慢的过程，随着特征尺寸的减小，该过程变得越来越昂贵。Hatton小组（沃里克Chemistry）最近报道了一个显著的发现，即特定有机氟化合物的极薄（10 nm）印刷层能够选择性地沉积铜和银蒸气，金属仅在有机氟层不凝结的地方凝结。这种非传统的方法是快速，廉价，避免了金属浪费和使用有害的化学蚀刻剂，并离开金属表面不受污染-后者是特别重要的传感器和有机electronics.However前沿应用，我们的理解的基本物理过程和因素，控制选择性冷凝到有机/聚合物表面的金属目前非常有限。例如，最近的实验证据表明，非常相似的有机氟化合物显示出显着不同的能力，在防止金属冷凝。本项目试图通过阐明金属-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。通过具有密度泛函理论计算以及经典分子动力学的混合方法，我们将探索金属原子在界面处的扩散率与有机氟化合物的不同组合，目的是解开结构-功能关系的核心，以防止金属簇的成核。这种见解是非常具有挑战性的实验获得，并将有助于确定这种新的冷凝技术的具体设计规则。