SusChEM/GOALI: Efficient Thermoelectricity with Low-cost Natural Minerals: a Synergistic Computational, Experimental, and Device Development Approach

非技术描述：热电能量转换允许余热回收，这是一个环保的过程；然而，热电材料通常含有有毒元素。这方面对于大规模应用程序来说是有问题的，并且有损于使用这项技术的好处。因此，寻找从无毒和低成本材料中产生能量的方法是热电的首要任务。该项目致力于开发在由地球资源丰富且对环境安全的元素组成的系统中实现高热电效率的方法。推进当前对这类材料的基本认识有助于开发有效的增强热电性能的策略。与设备相关的研发转向原型制造，有助于推动热电行业向低成本工艺发展。这项研究的结果可能对太阳能电池和光伏也有用，因为季系硫化物也对这些领域感兴趣。技术细节：该项目的一个主要组成部分依赖于材料设计的计算和理论方法的预测能力。目标是特定类别的季系硫化物和相关衍生物。建模和第一性原理计算旨在了解由于化学和结构特征而产生的电子结构特征，以及纳米结构，以有益的方式控制输运。此外，最先进的合成和表征工作作为拟议理论的基准，并作为进一步推进研究的概念投入。与商业热电应用领域的世界领先者Marlow Industries，Inc.的合作为材料和设备测试提供了额外的实验能力，并促进了原型设备的工作，其商业潜力也可以进行评估。这个协同项目涉及研究生，它特别适合美国联邦应用物理学博士项目，这是佛罗里达州唯一的这样的博士项目。针对高中生的外展活动和暑期教学单元也是该项目的一部分。

NON-TECHNICAL DESCRIPTION: Thermoelectric energy conversion allows for waste-heat recovery and it is an environmentally-friendly process; however, thermoelectric materials typically contain toxic elements. This aspect is problematic for large-scale applications and detracts from the benefits of using this technology. Therefore, finding ways to generate energy from non-toxic and low-cost materials is a high priority for thermoelectrics. This project seeks to develop methodologies for achieving high thermoelectric efficiency in systems composed of earth-abundant and environmentally safe elements. Advancing current fundamental understanding of such materials is beneficial in the development of effective strategies for enhanced thermoelectric properties. Device-related R&D towards prototype manufacturing helps move the thermoelectrics industry towards low cost processes. Results from this research may also be useful for solar cells and photovoltaics, since quaternary chalcogenides are also of interest in these fields.TECHNICAL DETAILS: A major component of this project relies on the predictive power of computational and theoretical methods for materials design. The particular class of quaternary chalcogenides and related derivatives are targeted. Modeling and first principles calculations are directed towards understanding electronic structure features due to chemical and structural features, as well as nanostructuring, to control the transport in a beneficial way. In addition, state-of-the-art synthesis and characterization efforts serve as a benchmark for the proposed theory and as conceptual input for advancing the research further. The partnership with Marlow Industries, Inc., a world leader in commercial thermoelectrics applications, provides additional experimental capabilities for materials and device testing and facilitates work towards a prototype device whose commercial potential can also be evaluated. This synergistic project involves graduate students and it is especially suitable for the USF's PhD program in Applied Physics, the only such doctoral program in the state of Florida. Outreach activities and summer teaching modules for high school students are also a part of this project.