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基于稳定酸的电极的探索:理论结构预测和实验验证

Junjie Wang^1,2, Kota Hanzawa³, Hidenori Hiramatsu^1,3

¹Materials Research Center for Element Strategy, Tokyo Institute of Technology , 4259 Nagatsuta-cho, Midori-ku, Yokohama, Kanagawa 226-8503, Japan.

Journal of the American Chemical Society

|October 13, 2017

概括

研究人员发现了一种具有半导体性质的新型一维电极酸 (Sr5P3). 这一发现为了解和设计新型电极材料开辟了新的途径.

科学领域:

材料科学
固态物理
计算化学

背景情况:

已经成功合成了C12A7:e-和[Ca2N]+:e-等土金属基电极.
高通量数据库选加速了新材料的发现.

研究的目的:

探索- (Sr-P) 系统中的新电极的潜力.
将理论预测与实验验证相结合,用于新型电极的发现.

主要方法:

最初的进化结构搜索被用来预测新的酸结构.
用第一原理计算分析预测结构的电子性质.
进行了Sr5P3的实验合成和结构确认.

主要成果:

理论上预测了新的酸结构 (Sr5P3,Sr8P5,Sr3P2,Sr4P3).
分别确定Sr5P3和Sr8P5为具有准一维性 (1D) 和零维性 (0D) 的潜在电极.
合成了Sr5P3,并通过实验证实了它的结构,揭示了与最初的金属预测相反的半导体特性.

结论:

Sr5P3是一种新型的1D电极,其半导体行为是由于不同的带间隙和未配对电子的半充满带.
Sr5P3 的半导体性质对 1D 电极的一般理解有重大影响.
基于第一原理计算,提出了电极形成的机制,包括轨道水平图.

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