Abstract
We develop a first-principles calculation method for the quantum transport through nanostructures between electrodes by using the recursion-transfer-matrix (RTM) method combined with the nonequilibrium Green function (NEGF) method. This RTM/NEGF method is applied to the electronic states and current-voltage (I-V) characteristics of atomic-scale nanocontact system with and without nanosystems (single molecules) between electrodes. We observe similar non-linear behaviors in the I-V characteristics in various contact conditions. Such non-linear behaviors of I-V characteristics are determined not only by the electronic states of nanosystems between electrodes but also by the atomic-scale contact conditions. We find that the transitions from tunneling to ballistic regimes affect the I-V characteristics significantly.
Published Version
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