Discovery of New Transparent Conducting Materials

全球对能源的需求不断上升，技术不断进步，给有限的资源，特别是贵金属带来了压力。随着光电消耗和废物的增加，对结合高功能性和可持续性同时限制毒性和成本的联合收割机材料的需求日益增长。该项目的重点是发现新型透明导电氧化物（TCO），其在节能玻璃、太阳能电池和显示技术等方面具有应用。TCO在大多数光电器件中作为关键的功能层，表现出对可见光的高透明度和良好的导电性的固有特性。传统上，研究人员通过对宽带隙半导体（如铟掺杂氧化锡（ITO））进行简并掺杂来增强这些特性，然而，这种增强已知材料的方法已接近其极限，并且仍在不断改进。开发新TCO的另一种途径在于相关金属氧化物，这是一类提供类似于金属导电性的材料，同时保持与宽带半导体相当的可见光透明度。该项目旨在发现新的相关金属氧化物，可能作为创新和先进的TCO，使用来自IV，V和VI族的可持续过渡金属氧化物。该项目与计算科学家、薄膜化学家和物理学家合作，加速了新功能无机材料的发现。计算预测的组合物的固态合成揭示了具有有趣结构的新相，揭示了具有多价过渡金属阳离子的六方钙钛矿。详细的结构表征这些新的阶段，采用同步辐射单晶和粉末X射线衍射数据，支持连续旋转电子衍射和4-D STEM，阐明了复杂的结构。这些材料的物理性能测量的特点，旨在辨别结构-性能关系，并访问其作为下一代透明导电氧化物的应用潜力。

Escalating global demand for energy and advancing technology has placed pressure on finite resources, notably precious metals. As optoelectronic consumption and waste rise, there is a growing need for materials that combine high functionality and sustainability while limiting toxicity and cost. This project focusses on the discovery of novel transparent conducting oxides (TCOs) which have applications in for example energy efficient glazing, solar cells and display technology.TCOs serve as a crucial functional layer in most optoelectronic devices, exhibiting intrinsic properties of high transparency to visible light and good electrical conductivity. Researchers have traditionally enhanced these properties through the degenerate doping of wide-band gap semiconductors such as indium-doped tin oxide (ITO) however, this approach to augmenting known materials is nearing its limits, with incremental improvements remaining. An alternative avenue for developing new TCOs lies in correlated metal oxides, a class of materials that offer electrical conductivity similar to that of metals while maintaining transparency in the visible comparable to wide-band semiconductors. This project aims to discover new correlated metal oxides, potentially serving as innovative and advanced TCOs, using sustainable transition metal oxides from groups IV, V and VI. Collaborating with computational scientists, thin film chemists and physicists, this project has been part of the accelerated discovery of new functional inorganic materials. Solid state synthesis of computationally predicted compositions has revealed novel phases with intriguing structures, shedding light on hexagonal perovskites featuring multivalent transition metal cations. Detailed structural characterisation of these new phases, employing synchrotron single crystal and powder X-ray diffraction data, supported by continuous rotation electron diffraction and 4-D STEM, have elucidated complex structures. Physical property measurements of these materials are characterised with the aim to discern structure-property relationships and access their potential for application as next-generation transparent conducting oxides.