Improvement of the Thermoelectric Performance of Pseudogap and Narrow-Gap Compounds via Theoretical Calculations
Improvement of the Thermoelectric Performance of Pseudogap and Narrow-Gap Compounds via Theoretical Calculations
复制标题
通过理论计算提高赝能隙和窄带隙化合物的热电性能
DOI：
10.2320/matertrans.e-m2018829
复制
发表时间：
2018
影响因子：
1.2
通讯作者：
Y. Takagiwa
中科院分区：
文献类型：
--
作者：
Y. Takagiwa
这篇综述简要地讨论了赝能隙准晶和相关的近似晶体、窄能隙二元金属间化合物和铅硫属化物等材料的晶体结构、电子结构和热电性能之间的关系。所使用的方法是从实验数据中识别材料的固有物理性质，并基于理论模型和第一性原理计算建立调整其性质的路线。改善热电性能的一种可能途径是使用能带工程方法，例如能带会聚和在价带和导带边缘附近引入杂质态。这种方法被成功地应用到TiSi 2型RuGa 2和铅硫属化物PbTe和PbSe。[doi：10.2320/材料trans.E-M2018829]
This review briefly discusses the relationship between the crystal structures, electronic structures, and thermoelectric properties of materials such as pseudogap quasicrystals and related approximant crystals, narrow-gap binary intermetallic compounds, and lead chalcogenides. The approach used is to identify the materials’ intrinsic physical properties from experimental data and establish a route for tuning their properties based on theoretical models and first-principles calculations. A possible route for improving thermoelectric performance is to use a band engineering approach, such as band convergence and introducing impurity states near the valence and conduction band edges. This approach was successfully applied to TiSi2-type RuGa2 and the lead chalcogenides PbTe and PbSe. [doi:10.2320/matertrans.E-M2018829]