Study of the effect of semi-infinite crystalline electrodes on transmission of gold atomic wires using DFT

TL;DR

This study uses density functional theory to analyze how semi-infinite crystalline electrodes influence the conductance and transmission properties of gold atomic wires with different configurations, revealing oscillations and transmission suppression.

Contribution

It provides new insights into electron transport in gold atomic wires with semi-infinite crystalline electrodes, highlighting the impact of electrode configuration on conductance and transmission.

Findings

Even-odd conductance oscillations in zigzag wires with crystalline electrodes

Lower conductance in crystalline electrodes compared to wire-like electrodes

Transmission channels are suppressed due to electron scattering at interfaces

Abstract

First principle calculations of the conductance of gold wires containing 3-8 atoms each with 2.39 {\AA} bond length were performed using density functional theory. Three different configuration of wire/electrodes were used. For zigzag wire with semi-infinite crystalline electrodes, even-odd oscillation is observed which is consistent with the previously reported results. A lower conductance was observed for the chain in semi-infinite crystalline electrodes compared to the chains suspended in wire-like electrode. The calculated transmission spectrum for the straight and zig-zag wires suspended between semi-infinite crystalline electrodes showed suppression of transmission channels due to electron scattering occurring at the electrode-wire interface.