通过可靠的高通量材料选发现高性能热电化物
Lili Xi1, Shanshan Pan2, Xin Li1
1Materials Genome Institute , Shanghai University , 99 Shangda Road , Shanghai 200444 , China.
Journal of the American Chemical Society
|August 9, 2018
概括
高通量选发现了有前途的热电材料. 类似钻石的化物,特别是CdIn2Te4,具有超过1.0的ZT值的高效能量转化潜力.
科学领域:
- 材料科学
- 固态物理
- 计算材料设计
背景情况:
- 高通量 (HTP) 材料的设计加速了新型功能材料的发现.
- 热电材料对于能源转换应用至关重要.
- 类似钻石的石化是一种有前途的材料.
研究的目的:
- 对具有钻石状结构的热电石素进行HTP选.
- 评估和提高HTP电气传输计算的准确性
- 确定具有高功率因子和ZT值的新型热电材料.
主要方法:
- 使用材料信息平台 (MIP) 进行HTP材料设计.
- 采用一个有效的方法来计算放松时间以提高电气传输预测.
- 钻石类的石化与1:2:4的原子比.
主要成果:
- 具有超过10μW/cm·K2的潜在功率因子的已确定化合物.
- 发现了一系列1:2:4的石化物, 具有卓越的电传输特性.
- 实验验证的CdIn2Te4及其变异,达到峰值ZT>1.0.
- 在同一个离子子子网中揭示了通用导电网络和类似的Pisarenko关系.
- 证明了运输分布功能作为功率因子的可靠指标.
结论:
- 对于识别高性能热电材料,HTP选是有效的.
- 类似钻石的化物,特别是CdIn2Te4,对热电应用具有显著的前景.
- 开发的方法和发现的材料趋势推动了材料信息学领域的发展.
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