聚乙烯四酸盐及其类型:高性能无兴奋剂热电聚合物的理论预测
Wen Shi1, Gang Wu1, Kedar Hippalgaonkar2,3
1Institute of High Performance Computing, Agency for Science, Technology and Research , 1 Fusionopolis Way, #16-16 Connexis , Singapore 138632 , Republic of Singapore.
Journal of the American Chemical Society
|October 3, 2018
概括
无兴奋剂导电聚合物具有固有的金属特性和高热电性能. 这一突破挑战了传统的理解,为先进的热电材料铺平了道路.
科学领域:
- 材料科学
- 凝聚物质物理学
- 聚合物化学
背景情况:
- 传统的热电材料需要多才能达到高性能.
- 导电聚合物通常是半导体,需要剂来提高导电性.
研究的目的:
- 研究高热电性能的无兴奋剂线性脊柱导电聚合物.
- 探索这些材料内在金属行为和高热电功率因子的共存.
主要方法:
- 使用密度函数理论 (DFT) 的计算.
- 研究了四种结晶 π-d 结合过渡金属协调聚合物:聚-Ni-C2S4,聚-Ni-C2Se4,聚-Pd-C2S4 和聚-Pt-C2S4.
主要成果:
- 这四种聚合物都表现出内在的金属行为,这是由于密集的硫/相互作用.
- 获得了中等的载体度 (10^19-10^21 cm^-3) 和导电性 (10^3-10^4 S cm^-1).
- 多Ni-C2S4),多Ni-C2Se4) 和多Pd-C2S4) 显示出高功率系数 (~10^3μW m^-2 K^-2).
结论:
- 在无兴奋剂的导电聚合物中,内在的金属行为和高热电功率因素可以并存.
- 这些发现挑战了对高性能热电聚合物的兴奋剂的必要性.
- 介绍了一类用于先进热电应用的新材料.
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