Multi-scale approach to first-principles electron transport beyond 100 nm

Gaetano Calogero, Nick Rübner Papior, Mohammad Koleini, Matthew Helmi Leth Larsen, Mads Brandbyge*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

15 Downloads (Pure)

Abstract

Multi-scale computational approaches are important for studies of novel, low-dimensional electronic devices since they are able to capture the different length-scales involved in the device operation, and at the same time describe critical parts such as surfaces, defects, interfaces, gates, and applied bias, on a atomistic, quantum-chemical level. Here we present a multi-scale method which enables calculations of electronic currents in two-dimensional devices larger than 100 nm2, where multiple perturbed regions described by density functional theory (DFT) are embedded into an extended unperturbed region described by a DFT-parametrized tight-binding model. We explain the details of the method, provide examples, and point out the main challenges regarding its practical implementation. Finally we apply it to study current propagation in pristine, defected and nanoporous graphene devices, injected by chemically accurate contacts simulating scanning tunneling microscopy probes.
Original languageEnglish
JournalNanoscale
Volume11
Issue number13
Pages (from-to)6153-6164
Number of pages12
ISSN2040-3364
DOIs
Publication statusPublished - 2019

Cite this

Calogero, Gaetano ; Papior, Nick Rübner ; Koleini, Mohammad ; Larsen, Matthew Helmi Leth ; Brandbyge, Mads. / Multi-scale approach to first-principles electron transport beyond 100 nm. In: Nanoscale. 2019 ; Vol. 11, No. 13. pp. 6153-6164.
@article{36268dbff41747b3ba5b1f038919154d,
title = "Multi-scale approach to first-principles electron transport beyond 100 nm",
abstract = "Multi-scale computational approaches are important for studies of novel, low-dimensional electronic devices since they are able to capture the different length-scales involved in the device operation, and at the same time describe critical parts such as surfaces, defects, interfaces, gates, and applied bias, on a atomistic, quantum-chemical level. Here we present a multi-scale method which enables calculations of electronic currents in two-dimensional devices larger than 100 nm2, where multiple perturbed regions described by density functional theory (DFT) are embedded into an extended unperturbed region described by a DFT-parametrized tight-binding model. We explain the details of the method, provide examples, and point out the main challenges regarding its practical implementation. Finally we apply it to study current propagation in pristine, defected and nanoporous graphene devices, injected by chemically accurate contacts simulating scanning tunneling microscopy probes.",
author = "Gaetano Calogero and Papior, {Nick R{\"u}bner} and Mohammad Koleini and Larsen, {Matthew Helmi Leth} and Mads Brandbyge",
year = "2019",
doi = "10.1039/c9nr00866g",
language = "English",
volume = "11",
pages = "6153--6164",
journal = "Nanoscale",
issn = "2040-3364",
publisher = "Royal Society of Chemistry",
number = "13",

}

Multi-scale approach to first-principles electron transport beyond 100 nm. / Calogero, Gaetano; Papior, Nick Rübner; Koleini, Mohammad; Larsen, Matthew Helmi Leth; Brandbyge, Mads.

In: Nanoscale, Vol. 11, No. 13, 2019, p. 6153-6164.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - Multi-scale approach to first-principles electron transport beyond 100 nm

AU - Calogero, Gaetano

AU - Papior, Nick Rübner

AU - Koleini, Mohammad

AU - Larsen, Matthew Helmi Leth

AU - Brandbyge, Mads

PY - 2019

Y1 - 2019

N2 - Multi-scale computational approaches are important for studies of novel, low-dimensional electronic devices since they are able to capture the different length-scales involved in the device operation, and at the same time describe critical parts such as surfaces, defects, interfaces, gates, and applied bias, on a atomistic, quantum-chemical level. Here we present a multi-scale method which enables calculations of electronic currents in two-dimensional devices larger than 100 nm2, where multiple perturbed regions described by density functional theory (DFT) are embedded into an extended unperturbed region described by a DFT-parametrized tight-binding model. We explain the details of the method, provide examples, and point out the main challenges regarding its practical implementation. Finally we apply it to study current propagation in pristine, defected and nanoporous graphene devices, injected by chemically accurate contacts simulating scanning tunneling microscopy probes.

AB - Multi-scale computational approaches are important for studies of novel, low-dimensional electronic devices since they are able to capture the different length-scales involved in the device operation, and at the same time describe critical parts such as surfaces, defects, interfaces, gates, and applied bias, on a atomistic, quantum-chemical level. Here we present a multi-scale method which enables calculations of electronic currents in two-dimensional devices larger than 100 nm2, where multiple perturbed regions described by density functional theory (DFT) are embedded into an extended unperturbed region described by a DFT-parametrized tight-binding model. We explain the details of the method, provide examples, and point out the main challenges regarding its practical implementation. Finally we apply it to study current propagation in pristine, defected and nanoporous graphene devices, injected by chemically accurate contacts simulating scanning tunneling microscopy probes.

U2 - 10.1039/c9nr00866g

DO - 10.1039/c9nr00866g

M3 - Journal article

VL - 11

SP - 6153

EP - 6164

JO - Nanoscale

JF - Nanoscale

SN - 2040-3364

IS - 13

ER -