Accelerated Screening of Thermoelectric Materials by First‐Principles Computations of Electron–Phonon Scattering,Advanced Energy Materials

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Accelerated Screening of Thermoelectric Materials by First‐Principles Computations of Electron–Phonon Scattering
Advanced Energy Materials ( IF 24.4 ) Pub Date : 2018-04-20 , DOI: 10.1002/aenm.201800246
Georgy Samsonidze ₁ , Boris Kozinsky _{1,

2}

Affiliation

Recent discoveries of new materials for thermoelectric energy conversion are enabled by efficient prediction of the materials' performance from first‐principles, without empirically fitted parameters. The novel simplified approach for computing electronic transport properties is described, which achieves good accuracy and transferability while greatly reducing complexity and computation cost compared to the existing methods. The first‐principles calculations of the electron–phonon coupling demonstrate that the energy dependence of the electron relaxation time varies significantly with chemical composition and carrier concentration, suggesting that it is necessary to go beyond the commonly used approximations to screen and optimize materials' composition, carrier concentration, and microstructure. The new method is verified using high accuracy computations and validated with experimental data before applying it to screen and discover promising compositions in the space of half‐Heusler alloys. By analyzing data trends the effective electron mass is identified as the single best general descriptor determining material' performance. The Lorenz number is computed from first principles and the universality of the Wiedemann–Franz law in thermoelectrics is discussed.

中文翻译：

通过电子-声子散射的第一性原理加速筛选热电材料

在没有经验拟合参数的情况下，通过从第一原理有效预测材料的性能，就可以实现用于热电能量转换的新材料的最新发现。描述了用于计算电子传输特性的新颖的简化方法，与现有方法相比，该方法实现了良好的准确性和可传递性，同时大大降低了复杂性和计算成本。电子-声子耦合的第一性原理计算表明，电子弛豫时间的能量依赖性随化学成分和载流子浓度而显着变化，这表明有必要超越常用的近似方法来筛选和优化材料的成分，载流子浓度和微观结构。该新方法经过了高精度计算的验证，并通过实验数据进行了验证，然后将其用于筛选和发现半霍斯勒合金空间中有希望的成分。通过分析数据趋势，有效电子质量被确定为确定材料性能的唯一最佳一般描述符。洛伦兹数是根据第一性原理计算得出的，并讨论了维德曼-弗朗兹定律在热电学中的普遍性。

更新日期：2018-04-20

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