Molecular Device Tutorial
Introduction
ATK Tutorial for Molecular Devices
Calculate and analyze a molecular device configuration
Version
12.2.0
Copyright © 2008–2012 QuantumWise A/S
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Table of Contents
Introduction
Setting up and running the zero-bias calculation
Input of the device configuration
Setting up the calculation with the Script Generator
Analysis of the zero-bias results
The transmission spectrum and density of states
The Molecular Projected Self-Consistent Hamiltonian (MPSH)
Transmission eigenvalues and eigenstates
k-dependent transmission
k-dependent transmission eigenchannels
Energy dependent LDDOS
I-V characteristics
Setting up the calculation
Calculating the I-V curve
Transmission spectrum at 1.6 V bias
The LDDOS at 1.6 V
Calculating the voltage drop
The voltage drop along the molecular axis
Bibliography
