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通过使用电子相关调制的周期趋势对热电性质进行3D过渡金属化合物的合理设计

Isao Ohkubo¹, Takao Mori^1,2

¹International Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan.

Journal of the American Chemical Society

|February 16, 2022

概括

这项研究探讨了阴离子物种如何影响3D过渡金属化合物的电荷转移 (Δ) 和现场库伦排斥 (U) 能量. 这些发现确立了化学趋势,并使新的功能材料,包括热电材料的预测成为可能.

科学领域:

固态化学
材料科学
凝聚物质物理

背景情况:

过渡金属化合物的电子结构由电荷转移能量 (Δ) 和现场库伦排斥能量 (U) 定义.
这些参数对于分类各种电子结构和预测材料特性至关重要.
了解离子物种对Δ和U的影响是设计新功能材料的关键.

研究的目的:

研究 Δ 和 U 在 566 个二元和三元过渡金属化合物中对各种离子物种的依赖.
在不同的过渡金属化合物中系统地确定 Δ 和 U 值的化学趋势.
展示 Δ-U 图的实用性,用于发现和开发功能性材料,特别是热电材料.

主要方法:

使用离子模型计算来研究566种不同的二进制和三进制过渡金属化合物.
分析了11种不同的离子物种 (例如N3-, P3-, O2-, S2-, F-, Cl-) 对Δ和U值的影响.
开发了 Δ-U 图来分类和预测材料特性.

主要成果:

与特定的离子物种相关的 Δ 和 U 值的系统化趋势.
通过 Δ-U 图成功分类了三维过渡金属化合物的热电性质.
根据其电子结构参数预测潜在的高性能热电化合物.

结论:

这项研究提供了对离子选择如何影响过渡金属化合物的电子结构的全面了解.
Δ-U图是材料发现的有效工具,特别是在热电领域.
这些发现有助于合理设计和开发具有定制电子性能的先进功能材料.

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