Green Energy, Optoelectronics and Semiconductors Enabled by a New Paradigm in Molecular Self-Assembly

电导率和电子迁移率对于电子领域材料的效率和性能至关重要。在控制这些性质时，分子组分之间的几何关系是关键。因此，控制材料的分子水平结构的能力转化为控制该材料的电子性质。该项目介绍了一种新的自组装模式，涉及有机金属分子组分（OMC），以创建电子活性晶体材料。我们在组分之间创造的独特几何结构旨在优化电子传输，并为电子行业提供下一代组件，同时加深我们对分子电子学基础的理解。该项目分为三个阶段：阶段1）准备材料和理论该项目的基础小分子是有机金属组分，具有三个关键组成部分：a）作为电子铺路石的共轭体系。B）用作功能支架的金属原子，以将两个或更多个共轭体系定位和电子偶联到途径的一部分中。c）将监督路径部分自组装的基团引导到电子传输路径中。在OMC合成后，通过结晶诱导精心设计的自组装，并提供具有定义和独特分子结构的目标材料。学生将与LA合作，使用LA是专家的现代有机和有机金属合成技术合成OMC。学生将研究定向基团和结晶条件，以自组装OMC，然后用光谱技术和X射线衍射分析材料。学生将同时与MW合作开发目标材料的计算模型，以预测和理解其导电行为。MW在电子传输理论模型方面的专业知识将促进这一过程。阶段2）将结构与电子性质联系起来结合实验和理论来理解电子通过这些晶体材料的传输机制是本项目的主要目标。为了做到这一点，我们将测试第一阶段制备的材料的电子性质，并将这些性质与结构联系起来。学生将与AJA和她的研究小组一起工作，作为UoY借调的一部分，以实验方式确定第1阶段制备的材料的导电性和流动性。学生将把晶体材料整合到简单的探针台设备中，如电阻器。AJA和她的团队在开发这些设备方面的专业知识对于学生管理与这些测量相关的高度技术难度至关重要。学生将使用AJA获得的实验结果来完善第一阶段开发的计算模型，确保模型准确预测实验观察到的材料的电子特性。第三阶段）创建设备完善的计算模型将为第二代材料的设计提供信息，包括针对特定电子应用优化的结构。例如，我们将针对FET应用的高电子迁移率。第二代材料将被纳入器械并对其性能进行测试。这最后一个阶段使项目超越了学术竞技场，使我们能够自信地吸引工业合作者和国际投资者。学生将设计和准备LA和MW的优化材料。学生将与AJA和MB合作，制作具有这种独特材料的第一个FET器件。在这样做的过程中，学生将把他们的邮票上的项目和分子电子学领域。

Conductivity and electron mobility are crucial to the efficiency and performance of materials targeted to the field of electronics. When governing these properties, geometrical relationships between molecular constituents are key. As such, an ability to control the molecular-level architecture of a material translates to control of the electronic properties of that material.This project introduces a new paradigm in self-assembly involving organometallic molecular constituents (OMCs) to create electronically active crystalline materials. The unique geometries we create between constituents are designed to optimise electron transport and provide next generation components for the electronics industry while furthering our understanding of the fundamentals of molecular electronics.The project is divided into three stages:Stage 1)Prepare Materials and Theory The small molecules at the foundation of the project are organometallic constituents featuring three key components: a) conjugated systems that act as paving stones for electrons. b) metal atoms used as a functional scaffold to position and electronically couple two or more conjugated systems into a section of pathway. c) directing groups that oversee self-assembly of the sections of pathway into a route for electron transport.After synthesis of the OMCs, carefully designed self-assembly is induced through crystallisation and provides the targeted materials featuring defined and unique molecular architectures. The student will work with LA to synthesise the OMCs using modern organic and organometallic synthetic techniques in which LA is an expert. The student will investigate directing groups and crystallisation conditions to self-assemble the OMCs and then characterise the materials with spectroscopic techniques and X-ray diffraction. The student will simultaneously work with MW to develop a computational model of the targeted materials able to predict and understand their conductive behaviour. This process will be facilitated by MW's expertise in theoretical models for electron transport.Stage 2)Relate Structure to Electronic Properties Combining experiment and theory to understand the mechanism of electron transport through these crystalline materials is a primary objective of this project. To do this, we will characterise the electronic properties of the materials prepared in stage 1 and relate those properties to structure. The student will work with AJA and her research group as part of a secondment at the UoY to experimentally determine the conductivity and mobility of the materials prepared in stage 1. The student will incorporate the crystalline materials into simple probe station devices such as resistors. The expertise of AJA and her group in developing these devices will be essential for the student to manage the high degree of technical difficulty associated with these measurements. The student will use the experimental results obtained with AJA to refine the computational model developed in stage 1, ensuring the model accurately predicts the experimentally observed electronic properties of the materials.Stage 3)Creating Devices The refined computational model will inform design of 2nd generation materials comprising architectures that are optimised for specific electronic applications. For example, we will target high electron mobility for application to FETs. The 2nd generation materials will be incorporated into devices and tested for their performance. This final stage moves the project beyond the academic arena, allowing us to confidently engage industrial collaborators and international investors. The student will design and prepare the optimised materials with LA and MW. The student will work with AJA and MB to make the first FET devices featuring this unique class of material. In doing so, the student will place their stamp on the project and the field of molecular electronics.