Ballistic Transport in Nanostructures, and its Application to Functionalized Nanotubes
Name
AMMNS024.pdf
Size
10.95 KB
Format
Adobe PDF
Checksum (MD5)
d6b175d669c6c4108c9e6f8cc1fa8981
Author(s)
Marzari, Nicola
Date Issued
January 2004
Series/Report no.
Advanced Materials for Micro- and Nano-Systems (AMMNS);
Abstract
We developed and implemented a first-principles based theory of the Landauer ballistic conductance, to determine the transport properties of nanostructures and molecular-electronics devices. Our approach starts from a quantum-mechanical description of the electronic structure of the system under consideration, performed at the density-functional theory level and using finite-temperature molecular dynamics simulations to obtain an ensemble of the most likely microscopic configurations. The extended Bloch states are then converted into maximally-localized Wannier functions to allow us to construct the Green's function of the conductor, from which we obtain the density of states (confirming the reliability of our microscopic calculations) and the Landauer conductance. A first application is presented to the case of pristine and functionalized carbon nanotubes.
Subjects
Landauer ballistic conductance
transport properties
nanostructures
molecular-electronics devices
finite-temperature molecular dynamics simulations
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