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

非技术描述：热电能量转换可以回收废热，是一种环保的过程；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，并且降低了使用该技术的好处。因此，寻找从无毒和低成本材料中产生能量的方法是热电学的当务之急。该项目旨在开发方法，以实现由地球丰富和环境安全元素组成的系统的高热电效率。推进目前对这类材料的基本理解有助于开发增强热电性能的有效策略。面向原型制造的与设备相关的研发有助于将热电工业推向低成本工艺。这项研究的结果也可能对太阳能电池和光伏发电有用，因为季硫族化合物也在这些领域感兴趣。技术细节：这个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。特定类别的季硫族化合物及其衍生物是有针对性的。建模和第一性原理计算是为了理解化学和结构特征的电子结构特征，以及纳米结构，以有益的方式控制传输。此外，最先进的合成和表征工作可作为所提出理论的基准，并作为进一步推进研究的概念输入。与商业热电应用领域的世界领导者Marlow Industries， Inc.的合作伙伴关系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USF的应用物理学博士课程，这是佛罗里达州唯一一个这样的博士课程。面向高中生的拓展活动和暑期教学模块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.