Computational Exploration of the Binary A1B1 Chemical Space for Thermoelectric Performance

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• 作者：Prashun Gorai ; Philip Parilla ; Eric S. Toberer ; Vladan Stevanovi膰
• 刊名：Chemistry of Materials
• 出版年：2015
• 出版时间：September 22, 2015
• 年：2015
• 卷：27
• 期：18
• 页码：6213-6221
• 全文大小：543K
• ISSN：1520-5002

文摘

In spite of the emergence of chemically complex thermoelectric materials, compounds with simple binary A₁B₁ chemistry continue to dominate the highest zT thermoelectric materials. To understand the structure鈥損roperty relations that drive this propensity, we employed a descriptor that combines ab initio calculations and modeled electron and phonon transport to offer a reliable assessment of the intrinsic material properties that govern the thermoelectric figure of merit zT. We evaluated the potential for thermoelectric performance of 518 A₁B₁ chemistries in 1508 different structures and found that good thermoelectric performance of A₁B₁ compounds originates mainly from low valent ions in combination with cubic and orthorhombic crystal structures, which primarily offer favorable charge carrier transport properties. Additionally, we have identified promising new A₁B₁ compounds, including their higher-energy polymorphs.