GOALI: Synergistic Computational, Experimental, and Thermoelectric Device-related Research for Multinary Chalcogenides with Earth-Abundant Constituents

非技术描述：减少对化石燃料的依赖是一项重大挑战。此外，能源使用与经济发展之间存在直接关联。无论重点是减少自然资源的枯竭、扩大能源生产的多样性、减缓气候变化，还是实现更大的能源安全，都越来越需要以更智能的方式使用能源，以及利用可再生能源生产能源。为此，热电，一种直接将热转化为电的固态方案，可以发挥关键作用。热电器件特别有吸引力，因为它们没有运动部件，非常可靠，生态清洁，并且允许广泛的工业到消费应用。商业应用的一个关键方面是具有所需传输特性的材料，以最大限度地提高能源生产的效率。本项目采用协同方法，结合计算、实验和设备开发方面，研究一类新型材料在热电中的应用。这些低成本的材料系统具有丰富的地球成分，可以以高产量合成，从环境和商业角度来看都特别有吸引力。对这些新材料的基本理解也很重要，并且允许快速有效的开发策略来增强热电性能，从而有利于清洁，低成本热电转换设备的工业发展。技术细节：本项目正在探索一类由地球丰富成分组成的新型多硫属化合物作为热电材料。热力学相稳定性计算、电子和声子结构性质以及控制输运机制正在使用第一性原理模拟进行研究。为了获得具有最佳热电性能的组合物，结构-性能关系模型被用于实验室的合金化和缺陷工程。实验合成和表征作为验证，并为进一步迭代输入，着眼于改进计算和理论模型。额外的实验能力和设备开发由马洛工业公司提供，马洛工业公司是热电设备和应用领域的世界领导者。这个合作项目为研究生参与研究提供了一个很好的平台，并为当地城市和周边农村地区的高中生提供了推广活动。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

NON-TECHNICAL DESCRIPTION: Reducing dependence on fossil fuels is a major challenge. In addition, there is direct correlation between energy use and economic development. Whether the focus is on reducing the depletion of natural resources, expanding the diversity of energy production, reduction in climate change, or achieving greater energy security, there is a growing need to use energy in a smarter manner, as well as generating energy from renewable sources. To this end, thermoelectricity, a solid-state scheme directly converting heat into electricity, can play a key role. Thermoelectric devices are especially attractive since they have no moving parts, are very reliable, ecologically clean, and allow for a wide range of industrial to consumer applications. A crucial aspect for commercial applications are materials with desired transport properties to maximize the efficiency of energy production. This project uses a synergistic approach, with computational, experimental, and device development aspects, to investigate a new class of materials with applications in thermoelectricity. These low-cost material systems have earth-abundant constituents that can be synthesized in high yields, which is especially attractive from both environmental and commercial perspectives. A fundamental understanding of these new materials is also important, and allows for rapid and effective development strategies for enhanced thermoelectric performance benefiting industrial development of clean, low cost thermoelectric power conversion devices.TECHNICAL DETAILS: In this project, a new class of multinary chalcogenides composed of earth-abundant constituents as thermoelectric materials is being explored. Thermodynamic phase stability calculations, electronic and phonon structure properties, and the governing transport mechanisms are being investigated using first principles simulations. Models for structure-property relations are being used for alloying and defect engineering in the laboratory in order to obtain compositions with optimized thermoelectric properties. Experimental synthesis and characterization serve as validation in addition to input towards further iterations with an eye to improving computational and theoretical models. Additional experimental capabilities and device development are provided by the partnership with Marlow Industries, Inc., a world leader in thermoelectric devices and applications. This collaborative project provides an excellent platform for graduate student engagement in the research, and outreach activities for high school students in the local urban and surrounding rural areas.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.