超越金属:半导体MAX相的理论发现及其在热电学中的潜在应用
Mohammad Khazaei1,2, Iraj Maleki1, Namitha Anna Koshi3,4
1Department of Physics, University of Tehran, North Kargar Ave., Tehran 14395-547, Iran. mohammad.khazaei@ut.ac.ir.
Physical chemistry chemical physics : PCCP
|July 1, 2024
概括
一些MAX相是窄带隙半导体,而不仅仅是金属. 计算显示了具有有希望的zT系数的高温热电应用的潜力.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 计算材料科学科学 计算材料科学
背景情况:
- MAX相通常因其金属特性而被识别.
- 最近的发现表明,某些MAX相化合物具有潜在的半导体特性.
研究的目的:
- 为了研究861个动态稳定的MAX相的电子结构.
- 为了识别表现出狭窄带隙半导体行为的MAX相.
- 为了评估它们的热电潜力.
主要方法:
- 电子结构分析的第一原则计算.
- 进化算法用于生成三元相位图以评估热力学稳定性.
- 用于确认动态稳定性的Phonon计算.
- 博尔兹曼运输理论与第一原理计算相结合,探索热电效率.
主要成果:
- 确定了Sc2SC,Y2SC,Y2SeC,Sc3AuC2和Y3AuC2作为窄带间隙半导体 (0.2-0.5 eV).
- 确认了这些已识别的系统的热力学和动态稳定性.
- 计算的zT系数在300-700K之间从0.5到2.5不等.
结论:
- 某些MAX相具有狭窄带隙半导体特性.
- 这些材料显示出高温热电应用的巨大潜力.
- 这些发现扩大了MAX相的已知属性,超出了金属行为.
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