Multi-Scale Simulations of Transport Properties through Molecules and Carbon Nanotubes

K. Hirsoe, H. Ishii, and N. Kobayashi (Japan)

Keywords

Modelling, Device Simulation, Quantum Transport, Carbon Nanotube, Molecular Electronics

Abstract

We present multi-scale calculations for the transport properties of single molecules and carbon nanotubes (CNT) bridged between electrodes. Here we use two calculation methods. One is the recursion-transfer-matrix (RTM) method, which is a tool to calculate accurate scattering waves in plane-wave expansions. Combined with the NEGF method and density-functional formalism, we perform calculations of transport properties through single molecules and molecular wires. The other method is the time-dependent wave-packet approach. Based on the linear-response Kubo formula, we perform the O(N) calculation for the transport of large systems. We apply the method for the CNT-FET device and find that the controls of the contact to electrodes are crucial for the device performance.

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