Nanosystem Research Institute (NRI), "RICS", Advanced Industrial Science and Technology (AIST) , 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan.
J Am Chem Soc. 2013 Nov 6;135(44):16545-52. doi: 10.1021/ja407662m. Epub 2013 Oct 23.
Superior long-range electric transport has been observed in several organometallic wires. Here, we discuss the role of the metal center in the electric transport and examine the possibility of high thermoelectric figure of merit (ZT) by controlling the quantum resonance effects. We examined a few metal center (and metal-free) terpyridine-based complexes by first-principles calculations and clarified the role of the metals in determining the transport properties. Quasi-resonant tunneling is mediated by organic compounds, and narrow overlapping resonance states are formed when d-electron metal centers are incorporated. Distinct length (L) and temperature (T) dependencies of thermopower from semiconductor materials or organic molecular junctions are presented in terms of atomistic calculations of ZT with and without considering the phonon thermal conductance. We present an alternative approach to obtain high ZT for molecular junctions by quantum effect.
在几种有机金属线中观察到了优越的远程电输运。在这里，我们讨论了金属中心在电输运中的作用，并通过控制量子共振效应来研究高热电优值（ZT）的可能性。我们通过第一性原理计算研究了一些金属中心（和无金属）的三联吡啶基配合物，并阐明了金属在确定输运性质中的作用。准共振隧穿是由有机化合物介导的，当掺入 d 电子金属中心时，会形成狭窄的重叠共振态。通过考虑和不考虑声子热导的 ZT 的原子计算，给出了半导体材料或有机分子结的热电势的明显的长度（L）和温度（T）依赖性。我们提出了一种通过量子效应获得高 ZT 的分子结的替代方法。
