Thinking Like a Chemist: Intuition in Thermoelectric Materials.
Thinking Like a Chemist: Intuition in Thermoelectric Materials.
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DOI：
10.1002/anie.201508381
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发表时间：
2016-06
影响因子：
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通讯作者：
W. Zeier;A. Zevalkink;Z. M. Gibbs;G. Hautier;M. Kanatzidis;G. J. Snyder
中科院分区：
文献类型：
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作者：
W. Zeier;A. Zevalkink;Z. M. Gibbs;G. Hautier;M. Kanatzidis;G. J. Snyder
为了获得高效的热电材料，需要对固体中化学和物理之间的关系有透彻的了解。我们的方法热电材料的设计使用的化学直觉提供的分子轨道图，紧束缚理论，和一个经典的理解键强度。概念，如电负性，带宽，轨道重叠，键能，和键长被用来解释电子性质的趋势，如带隙的大小和温度的依赖性，载流子的有效质量，带简并和收敛。讨论了晶格热导率与晶体结构和键强度的关系，强调键长的重要性。我们提供了一个概述如何对称性和键合强度影响电子和声子在固体中的传输，以及如何改变这些属性可能会被用于策略，以提高热电性能。
The coupled transport properties required to create an efficient thermoelectric material necessitates a thorough understanding of the relationship between the chemistry and physics in a solid. We approach thermoelectric material design using the chemical intuition provided by molecular orbital diagrams, tight binding theory, and a classic understanding of bond strength. Concepts such as electronegativity, band width, orbital overlap, bond energy, and bond length are used to explain trends in electronic properties such as the magnitude and temperature dependence of band gap, carrier effective mass, and band degeneracy and convergence. The lattice thermal conductivity is discussed in relation to the crystal structure and bond strength, with emphasis on the importance of bond length. We provide an overview of how symmetry and bonding strength affect electron and phonon transport in solids, and how altering these properties may be used in strategies to improve thermoelectric performance.