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Erschienen in:
2007 | OriginalPaper | Buchkapitel
Ab Initio Calculations of the Transport Through Single Molecules and Carbon Nanotubes
verfasst von : Kenji Hirose, Nobuhiko Kobayashi, Hiroyuki Ishii
Erschienen in: Simulation of Semiconductor Processes and Devices 2007
Verlag: Springer Vienna
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We present 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 reliable 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. The other is the time-dependent wave-packet approach. Based on the linear-response Kubo formula, we perform O(N) calculation for the transport of large systems. We apply the method for the CNT-FET device and find that the control of the contact to electrodes are crusial for the device performance.