Strategic Optimization of the Electronic Transport Properties of Pseudo-Ternary Clathrates,Advanced Electronic Materials

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Strategic Optimization of the Electronic Transport Properties of Pseudo-Ternary Clathrates
Advanced Electronic Materials ( IF 5.3 ) Pub Date : 2021-11-19 , DOI: 10.1002/aelm.202100756
Joakim Brorsson ₁ , Anders E. C. Palmqvist ₁ , Paul Erhart ₂

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While alloying is a powerful handle for materials engineering, it is an ongoing challenge to navigate the large and complex parameter space of these materials. This applies in particular for thermoelectrics and even more so clathrates. Here, a combination of density functional theory calculations, alloy cluster expansions, Monte Carlo simulations, and Boltzmann transport theory calculations is used to identify compositions that yield high power factors in the pseudo-ternary clathrates Ba₈Al_xGa_yGe_46−x−y and Ba₈Ga_xGe_ySi_46−x−y, while accounting for weight and raw material costs. The results show how a cost-efficient performance can be achieved by reducing the number of Al and Ga atoms per unit cell, while compensating the resulting increase in the carrier concentration via an extrinsic dopant. The approach used in this study is transferable and can be a useful tool for mapping the thermodynamic and transport properties of other multinary systems.

中文翻译：

赝三元包合物电子输运性质的策略优化

虽然合金化是材料工程的有力手段，但在这些材料的庞大而复杂的参数空间中导航是一项持续的挑战。这尤其适用于热电元件，甚至更适用于包合物。在这里，结合密度泛函理论计算、合金簇扩展、蒙特卡罗模拟和玻尔兹曼输运理论计算来确定在伪三元包合物 Ba ₈ Al _x Ga _y Ge _{46- x -中产生高功率因数的成分y}和 Ba ₈ Ga _x Ge _y Si _{46− x − y}，同时考虑重量和原材料成本。结果表明，如何通过减少每个晶胞的 Al 和 Ga 原子数量来实现具有成本效益的性能，同时通过外在掺杂剂补偿载流子浓度的增加。本研究中使用的方法是可转移的，并且可以成为绘制其他多元系统的热力学和传输特性的有用工具。

更新日期：2021-11-19

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