Quantum engineering of energy-efficient molecular materials (QMol)

QMol将实现新一代可转换的有机/有机金属化合物，有可能满足社会对柔性能量收集材料、低功耗神经形态计算、智能纺织品和医疗保健自供电贴片的需求。创造这些令人兴奋的材料的可能性来自研究人员的一系列世界第一，证明了有利的室温量子干涉效应可以从单分子扩展到自组装的单层，控制分子构象和能级的新策略，以及分子组装的新方法，这些都可以部署在印刷的可扩展架构中。近年来，对可穿戴电子设备的需求急剧增加，将这些设备集成到纺织品中是非常可取的。一个关键问题是对电源的需求，通常以电池或超级电容器的形式，需要充电。为了克服这个问题，QMol将开发柔性热电材料，可以将来自身体和其他来源的废热转化为电能。在这个方向上已经取得了进展，使用无序，掺杂聚合物复合材料[如ACS公司]。板牙。界面2020,12,41,46348]，但需要开发性能更高，价格低廉，易于加工的柔性热电材料。最好的无机材料不能满足这些要求，因此QMol将专注于高性能、薄膜、有机/有机金属材料的开发。在这些发展的同时，人们普遍认识到，大脑中神经元之间的树突突触相互连接嵌入了复杂的逻辑结构，使决策能力大大优于任何人工电子类似物，且功耗要求极低。此外，大脑中的网络是动态可重构的，这为不断变化的环境提供了灵活性和适应性。为了构建模拟这种行为的人工神经网络，QMol将开发薄膜、有机/有机金属材料，这种材料将复杂的逻辑可能性嵌入到单个电路元件的材料特性中，并且优于最近实现的这种逻辑元件。由此产生的这些分子忆阻器的电流-电压特性将在不同电导水平之间表现出依赖于历史的、非易失性的开关跃迁。作为这些新材料广泛潜力的示范，到计划结束时，我们将提供(i)内置热管理的智能纺织品；（ii）交叉平面记忆装置，这是神经形态计算机的基本组成部分；（iii）柔性有机热电发电机（teg）和医疗保健用自供电贴片。我们已经证明了单层分子膜中的室温量子干涉效应可以用于增强记忆开关，能量收集和热控制。由于传输垂直于这些膜的平面，膜内的长期顺序是不需要的。QMol认识到，尽管单层膜具有基本的科学意义，但它们在技术上并不实用，因为例如，在设备中，不可能在垂直方向上在单层膜上产生显著的热梯度。因此，QMol设想的新材料将是有限厚度的多层材料，将上述功能转移到第三维度。该团队由九名学者组成，他们都在各自领域的前沿取得了成绩。他们得到了来自工业界和学术界的20位世界领导人的支持，包括六名成员的QMol顾问委员会和14个外部合作伙伴。QMol将雇用8名博士后研究人员（PDRAs），并将由8名博士生、一名行业资助的CASE学生和一名行业资助的PDRA加入。

QMol will realise a new generation of switchable organic/organometallic compounds, with the potential to fulfil societal needs for flexible energy harvesting materials, low-power neuromorphic computing, smart textiles and self-powered patches for healthcare. The possibility of creating these exciting materials derives from a series of world firsts by the investigators, demonstrating that advantageous room-temperature quantum interference effects can be scaled up from single molecules to self-assembled monolayers, new strategies for controlling molecular conformation and energy levels, and new methods of molecular assembly, which can be deployed in printed scalable architectures.The demand for wearable electronic devices has increased enormously in recent years and integration of these devices into textiles is highly desirable. A key problem is the need for a power supply, typically in the form of a battery or supercapacitor, which need to be recharged. To overcome this problem, QMol will develop flexible thermoelectric materials that can covert waste heat from the body and other sources into electricity. Progress in this direction has been made using disordered, doped polymer composites [eg ACS Appl. Mater. Interfaces 2020, 12, 41, 46348], but there is a need to develop higher-performance, inexpensive, easily processable, flexible thermoelectric materials. The best inorganic materials cannot fulfil these requirements and therefore QMol will focus on the development of high-performance, thin-film, organic/organometallic materials.In parallel with these developments, it is widely recognised that dendritic-synaptic interconnections among neurons in the brain embed intricate logic structures enabling decision-making that vastly outperforms any artificial electronic analogues, with extremely low power requirements. Moreover, the network in a brain is dynamically reconfigurable, which provides flexibility and adaptability to changing environments. To build artificial neural networks, which mimic this behaviour, QMol will develop thin-film, organic/organometallic materials, which embed complex logic possibilities in the material properties of a single circuit element and outperform recent realisations of such logic elements. The resultant current-voltage characteristic of these molecular memristors will exhibit history-dependent, non-volatile switching transitions between different conductance levels.As demonstrators of the wide potential of these new materials, by the end of the Programme, we shall deliver (i) smart textiles with in-built thermal management, (ii) cross-plane, memristive devices, which are a fundamental building block of a neuromorphic computer (iii) flexible organic thermoelectric energy generators (TEGs) and self-powered patches for healthcare.We have demonstrated that room-temperature quantum interference effects in monolayer molecular films can be used to enhance memristive switching, energy harvesting and thermal control. Since transport is perpendicular to the plane of such films, long-range order within the films is not required. QMol recognises that although monolayer films are of fundamental scientific interest, they are not technologically useful, because for example, in a device, it is not possible to create a significant thermal gradient across a monolayer in a perpendicular direction. Therefore the new materials envisaged by QMol will be finite-thickness multi-layers, which move the above functionalities into the third dimension. The team comprises nine academics, with track records at the forefront of their fields. They are supported by twenty world leaders from industry and academia, comprising the six-member QMol Advisory Board and fourteen external partners. Eight postdoctoral researchers (PDRAs) will be employed by QMol and will be joined by eight PhD students, an industry-funded CASE student and an industry-funded PDRA.