MULTI-SCALE SIMULATIONS OF TRANSPORT PROPERTIES THROUGH MOLECULES AND CARBON NANOTUBES

摘要

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.