Ab-initio transport properties of nanostructures from maximally-localized Wannier functions

TL;DR

This paper introduces a new, efficient first-principles method combining plane-wave calculations, Wannier functions, and Green's functions to analyze ballistic transport in nanostructures, linking electronic properties to chemical bonds.

Contribution

A novel approach that integrates electronic structure calculations with transport analysis using Wannier functions and Green's functions, enabling detailed insight into nanoscale electron flow.

Findings

Efficient computation of quantum conductance in nanostructures.

Direct correlation between chemical bonds and transport properties.

Applicability to various low-dimensional nanostructures.

Abstract

We present a comprehensive first-principles study of the ballistic transport properties of low dimensional nanostructures such as linear chains of atoms (Al, C) and carbon nanotubes in presence of defects. A novel approach is introduced where quantum conductance is computed from the combination of accurate plane-wave electronic structure calculations, the evaluation of the corresponding maximally-localized Wannier functions, and the calculation of transport properties by a real-space Green's function method based on the Landauer formalism. This approach is computationally very efficient, can be straightforwardly implemented as a post-processing step in a standard electronic-structure calculation, and allows to directly link the electronic transport properties of a device to the nature of the chemical bonds, providing insight onto the mechanisms that govern electron flow at the nanoscale.