Superior Long range Electric Transport of Organometallic Wire via Stepping Stone mechanism and First Principles Study of Length dependence of Thermoelectric Effects

We revealed the role of metal centers for superior long-range electric transport in organometallic-complex wires via stepping stone mechanism, which is recently proposed in Ref. 1]. We also found that the transport properties of organometallic molecular wire have some advantages to create thermoelectric devices, such as phonon mismatching effect, superior long range transport, and quantum interferences of conducting orbitals. We analyzed the length dependence and metal species dependence of the figure of merit (ZT) with including phonon thermal conductivity based on the first principles calculations. [1] K. Terada, H. Nakamura, K. Kanaizuka, M. Haga, Y. Asai, and T. Ishida, ACS Nano, 6, 1988-1999 (2011).