Graduate School of Engineering Science, Osaka University , 1-3 Machikaneyama, Toyonaka, Osaka, 560-8531, Japan.
Nano Lett. 2014 Sep 10;14(9):5276-80. doi: 10.1021/nl502305e. Epub 2014 Aug 22.
We have performed thermoelectric measurements of benzenedithiol (BDT) and C60 molecules with Ni and Au electrodes using a home-built scanning tunneling microscope. The thermopower of C60 was negative for both Ni and Au electrodes, indicating the transport of carriers through the lowest unoccupied molecular orbital in both cases, as was expected from the work functions. On the other hand, the Ni-BDT-Ni junctions exhibited a negative thermopower, whereas the Au-BDT-Au junctions exhibited a positive thermopower. First-principle calculations revealed that the negative thermopower of Ni-BDT-Ni junctions is due to the spin-split hybridized states generated by the highest occupied molecular orbital of BDT coupled with s- and d-states of the Ni electrode.
我们使用自制的扫描隧道显微镜对苯二硫醇（BDT）和 C60 分子与 Ni 和 Au 电极进行了热电测量。对于 Ni 和 Au 电极，C60 的热功率均为负，这表明载流子通过两种情况下的最低未占据分子轨道传输，这与功函数相符。另一方面，Ni-BDT-Ni 结表现出负热功率，而 Au-BDT-Au 结表现出正热功率。第一性原理计算表明，Ni-BDT-Ni 结的负热功率归因于由 BDT 的最高占据分子轨道与 Ni 电极的 s 和 d 态耦合产生的自旋分裂杂化态。
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