Electron transport across a metal-organic interface: Simulations using nonequilibrium Green's function and density functional theory

We simulate the electron transport across the Au(111)-pentacene interface using nonequilibrium Green's functions and density-functional theory (NEGF-DFT), and calculate the bias-dependent electron transmission. We find that the electrical contact resistance is dominated by the formation of a Sc...

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Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2013-08, Vol.88 (7), Article 075317
Main Authors: Stokbro, Kurt, Smidstrup, Søren
Format: Article
Language:English
Subjects:
Barriers
Computer simulation
Condensed matter
Electron transport
Green's functions
Mathematical models
Semiconductors
Transport
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description We simulate the electron transport across the Au(111)-pentacene interface using nonequilibrium Green's functions and density-functional theory (NEGF-DFT), and calculate the bias-dependent electron transmission. We find that the electrical contact resistance is dominated by the formation of a Schottky barrier at the interface, and show that the conventional semiconductor transport models across Schottky barriers need to be modified in order to describe the simulation data. We present an extension of the conventional Schottky barrier transport model, which can describe our simulation results and rationalize recent experimental data.
doi_str_mv 10.1103/PhysRevB.88.075317
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source American Physical Society:Jisc Collections:APS Read and Publish 2023-2025 (reading list)
subjects Barriers
Computer simulation
Condensed matter
Electron transport
Green's functions
Mathematical models
Semiconductors
Transport
title Electron transport across a metal-organic interface: Simulations using nonequilibrium Green's function and density functional theory
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