标题： 富勒烯基双热电材料的分子设计与控制 显示英文标题

标题： Molecular design and control of fullerene-based bi-thermoelectric materials

摘要： 分子结是研究纳米尺度热电性的多功能测试平台1-10，并有助于设计新型低成本环保有机热电材料11。 人们提出，与离散分子能级相关的输运共振将在热电性能中起关键作用12,13，但尚未有直接的实验证据报道。 在这里，我们使用扫描隧道显微镜（STM）研究了连接到金电极的内嵌富勒烯Sc3N@C80的单分子结。 我们发现，热电势的大小和符号强烈依赖于分子的取向和施加的压力。 我们的理论计算表明，富勒烯笼内的Sc3N在费米能级附近产生一个尖锐的共振，其能量位置可以通过施加压力进行调节，从而影响热电势。 这些结果表明，Sc3N@C80是一种双极热电材料，表现出正负热电势，并提供了输运共振在分子结中重要性的明确演示。 显示英文摘要

摘要： Molecular junctions are a versatile test bed for investigating thermoelectricity on the nanoscale1-10 and contribute to the design of new cost-effective environmentally-friendly organic thermoelectric materials11. It has been suggested that transport resonances associated with the discrete molecular levels would play a key role in the thermoelectric performance12,13, but no direct experimental evidence has been reported. Here we study single-molecule junctions of the endohedral fullerene Sc3N@C80 connected to gold electrodes using a scanning tunnelling microscope (STM). We find that the magnitude and sign of the thermopower depend strongly on the orientation of the molecule and on applied pressure. Our theoretical calculations show that the Sc3N inside the fullerene cage creates a sharp resonance near the Fermi level, whose energetic location and hence the thermopower can be tuned by applying pressure. These results reveal that Sc3N@C80 is a bi-thermoelectric material, exhibiting both positive and negative thermopower, and provide an unambiguous demonstration of the importance of transport resonances in molecular junctions.