Entropy as a Gene-Like Performance Indicator Promoting Thermoelectric Materials
Entropy as a Gene-Like Performance Indicator Promoting Thermoelectric Materials
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DOI：
10.1002/adma.201702712
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发表时间：
2017-10-11
影响因子：
29.4
通讯作者：
Chen, Lidong
中科院分区：
文献类型：
--
作者：
Liu, Ruiheng;Chen, Hongyi;Chen, Lidong
基于材料基因组计划范式的新型热电材料的高通量探索仅专注于使用非线性指标挖掘结构-性质空间以设计具有可调电和热传输性质的材料。作为基因组单元，遵循生物基因传统，这些指标包括在真实的空间中的局部晶体结构块或在倒易空间中的某些点处的带简并。但是，这种非线性方法没有考虑真实的材料如何与其他材料区分开来。在这里，这项研究成功地开发了一种使用熵作为全局基因样性能指标的策略，该策略显示了如何通过高通量筛选方法设计具有高熵的多组分热电材料。优化熵作为一个有效的指导，大大提高热电性能，通过显着降低晶格热导率下降到其理论最小值和/或通过提高晶体结构的对称性，以产生大的塞贝克系数。利用多组分晶体结构或其他可能的技术的熵工程提供了一个新的途径，为改善热电性能超越目前的方法和途径。
High-throughput explorations of novel thermoelectric materials based on the Materials Genome Initiative paradigm only focus on digging into the structure-property space using nonglobal indicators to design materials with tunable electrical and thermal transport properties. As the genomic units, following the biogene tradition, such indicators include localized crystal structural blocks in real space or band degeneracy at certain points in reciprocal space. However, this nonglobal approach does not consider how real materials differentiate from others. Here, this study successfully develops a strategy of using entropy as the global gene-like performance indicator that shows how multicomponent thermoelectric materials with high entropy can be designed via a high-throughput screening method. Optimizing entropy works as an effective guide to greatly improve the thermoelectric performance through either a significantly depressed lattice thermal conductivity down to its theoretical minimum value and/or via enhancing the crystal structure symmetry to yield large Seebeck coefficients. The entropy engineering using multicomponent crystal structures or other possible techniques provides a new avenue for an improvement of the thermoelectric performance beyond the current methods and approaches.