Interference effects in one-dimensional moiré crystals

Nils Wittemeier; Matthieu J. Verstraete; Pablo Ordejón; Zeila Zanolli

doi:10.1016/j.carbon.2021.10.028

Interference effects in one-dimensional moiré crystals

Nils Wittemeier
, Matthieu J. Verstraete
, Pablo Ordejón
, Zeila Zanolli^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › Academic › peer-review

Abstract

Interference effects in finite sections of one-dimensional moiré crystals are investigated using a Landauer-Büttiker formalism within the tight-binding approximation. We explain interlayer transport in double-wall carbon nanotubes and design a predictive model. Wave function interference is visible at the mesoscale: in the strong coupling regime, as a periodic modulation of quantum conductance and emergent localized states; in the localized-insulating regime, as a suppression of interlayer transport, and oscillations of the density of states. These results could be exploited to design quantum electronic devices.

Original language	English
Pages (from-to)	416-422
Number of pages	7
Journal	Carbon
Volume	186
DOIs	https://doi.org/10.1016/j.carbon.2021.10.028
Publication status	Published - Jan 2022

Bibliographical note

Funding Information:
The authors acknowledge enriching discussions on the tight-binding parametrization with L. Henrard and P. Lambin. This work was supported by Spanish MINECO (the Severo Ochoa Centers of Excellence Program under Grant No. SEV- 2017-0706), Spanish MICIU, AEI and EU FEDER (Grants No. PGC2018-096955-B-C43), Generalitat de Catalunya (Grant No. 2017SGR1506 and the CERCA Programme), and the European Union MaX Center of Excellence (EU-H2020 Grant No. 824143). ZZ acknowledges financial support by the Ramon y Cajal program RYC-2016-19344 (MINECO/AEI/FSE, UE) and the Netherlands Sector Plan program 2019–2023. MJV acknowledges funding by the Belgian FNRS (PDR G.A. T.1077.15–1/7 and a sabbatical “OUT” grant at ICN2), and computational resources from the Consortium des Equipements de Calcul Intensif (CECI, FRS-FNRS G.A. 2.5020.11) and Zenobe/CENAERO funded by the Walloon Region under G.A. 1117545. NW has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No. 754558. We acknowledge computer resources at MareNostrum4 at Barcelona Supercomputing Center (BSC), provided through the PRACE Project Access (OptoSpin project 2020225411) and RES (activity FI-2020-1-0014), and technical support provided by the Barcelona Supercomputing Center. The authors acknowledge the use of the open-source project sisl [34] used to generate atomic structures and as a basis of implementation for our tight-binding model.

Funding Information:
The authors acknowledge enriching discussions on the tight-binding parametrization with L. Henrard and P. Lambin. This work was supported by Spanish MINECO (the Severo Ochoa Centers of Excellence Program under Grant No. SEV- 2017-0706), Spanish MICIU , AEI and EU FEDER (Grants No. PGC2018-096955-B-C43 ), Generalitat de Catalunya (Grant No. 2017SGR1506 and the CERCA Programme), and the European Union MaX Center of Excellence (EU-H2020 Grant No. 824143). ZZ acknowledges financial support by the Ramon y Cajal program RYC-2016-19344 ( MINECO / AEI / FSE , UE ) and the Netherlands Sector Plan program 2019–2023. MJV acknowledges funding by the Belgian FNRS (PDR G.A. T.1077.15–1/7 and a sabbatical “OUT” grant at ICN2), and computational resources from the Consortium des Equipements de Calcul Intensif ( CECI , FRS- FNRS G.A. 2.5020.11) and Zenobe/CENAERO funded by the Walloon Region under G.A. 1117545. NW has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No. 754558. We acknowledge computer resources at MareNostrum4 at Barcelona Supercomputing Center (BSC), provided through the PRACE Project Access (OptoSpin project 2020225411 ) and RES (activity FI-2020-1-0014 ), and technical support provided by the Barcelona Supercomputing Center. The authors acknowledge the use of the open-source project sisl [ 34 ] used to generate atomic structures and as a basis of implementation for our tight-binding model.

Publisher Copyright:
© 2021 The Authors

Funding

The authors acknowledge enriching discussions on the tight-binding parametrization with L. Henrard and P. Lambin. This work was supported by Spanish MINECO (the Severo Ochoa Centers of Excellence Program under Grant No. SEV- 2017-0706), Spanish MICIU, AEI and EU FEDER (Grants No. PGC2018-096955-B-C43), Generalitat de Catalunya (Grant No. 2017SGR1506 and the CERCA Programme), and the European Union MaX Center of Excellence (EU-H2020 Grant No. 824143). ZZ acknowledges financial support by the Ramon y Cajal program RYC-2016-19344 (MINECO/AEI/FSE, UE) and the Netherlands Sector Plan program 2019?2023. MJV acknowledges funding by the Belgian FNRS (PDR G.A. T.1077.15?1/7 and a sabbatical ?OUT? grant at ICN2), and computational resources from the Consortium des Equipements de Calcul Intensif (CECI, FRS-FNRS G.A. 2.5020.11) and Zenobe/CENAERO funded by the Walloon Region under G.A. 1117545. NW has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Sk?odowska-Curie grant agreement No. 754558. We acknowledge computer resources at MareNostrum4 at Barcelona Supercomputing Center (BSC), provided through the PRACE Project Access (OptoSpin project 2020225411) and RES (activity FI-2020-1-0014), and technical support provided by the Barcelona Supercomputing Center. The authors acknowledge the use of the open-source project sisl [34] used to generate atomic structures and as a basis of implementation for our tight-binding model. The authors acknowledge enriching discussions on the tight-binding parametrization with L. Henrard and P. Lambin. This work was supported by Spanish MINECO (the Severo Ochoa Centers of Excellence Program under Grant No. SEV- 2017-0706), Spanish MICIU , AEI and EU FEDER (Grants No. PGC2018-096955-B-C43 ), Generalitat de Catalunya (Grant No. 2017SGR1506 and the CERCA Programme), and the European Union MaX Center of Excellence (EU-H2020 Grant No. 824143). ZZ acknowledges financial support by the Ramon y Cajal program RYC-2016-19344 ( MINECO / AEI / FSE , UE ) and the Netherlands Sector Plan program 2019–2023. MJV acknowledges funding by the Belgian FNRS (PDR G.A. T.1077.15–1/7 and a sabbatical “OUT” grant at ICN2), and computational resources from the Consortium des Equipements de Calcul Intensif ( CECI , FRS- FNRS G.A. 2.5020.11) and Zenobe/CENAERO funded by the Walloon Region under G.A. 1117545. NW has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No. 754558. We acknowledge computer resources at MareNostrum4 at Barcelona Supercomputing Center (BSC), provided through the PRACE Project Access (OptoSpin project 2020225411 ) and RES (activity FI-2020-1-0014 ), and technical support provided by the Barcelona Supercomputing Center. The authors acknowledge the use of the open-source project sisl [ 34 ] used to generate atomic structures and as a basis of implementation for our tight-binding model.

Keywords

Double wall carbon nanotubes
First-principles
Moiré
Quantum interference
Quantum transport
Tight-binding

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10.1016/j.carbon.2021.10.028Licence: CC BY

1-s2.0-S0008622321010046-mainFinal published version, 2.03 MBLicence: CC BY

Cite this

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title = "Interference effects in one-dimensional moir{\'e} crystals",

abstract = "Interference effects in finite sections of one-dimensional moir{\'e} crystals are investigated using a Landauer-B{\"u}ttiker formalism within the tight-binding approximation. We explain interlayer transport in double-wall carbon nanotubes and design a predictive model. Wave function interference is visible at the mesoscale: in the strong coupling regime, as a periodic modulation of quantum conductance and emergent localized states; in the localized-insulating regime, as a suppression of interlayer transport, and oscillations of the density of states. These results could be exploited to design quantum electronic devices.",

keywords = "Double wall carbon nanotubes, First-principles, Moir{\'e}, Quantum interference, Quantum transport, Tight-binding",

author = "Nils Wittemeier and Verstraete, \{Matthieu J.\} and Pablo Ordej{\'o}n and Zeila Zanolli",

note = "Funding Information: The authors acknowledge enriching discussions on the tight-binding parametrization with L. Henrard and P. Lambin. This work was supported by Spanish MINECO (the Severo Ochoa Centers of Excellence Program under Grant No. SEV- 2017-0706), Spanish MICIU, AEI and EU FEDER (Grants No. PGC2018-096955-B-C43), Generalitat de Catalunya (Grant No. 2017SGR1506 and the CERCA Programme), and the European Union MaX Center of Excellence (EU-H2020 Grant No. 824143). ZZ acknowledges financial support by the Ramon y Cajal program RYC-2016-19344 (MINECO/AEI/FSE, UE) and the Netherlands Sector Plan program 2019–2023. MJV acknowledges funding by the Belgian FNRS (PDR G.A. T.1077.15–1/7 and a sabbatical “OUT” grant at ICN2), and computational resources from the Consortium des Equipements de Calcul Intensif (CECI, FRS-FNRS G.A. 2.5020.11) and Zenobe/CENAERO funded by the Walloon Region under G.A. 1117545. NW has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Sk{\l}odowska-Curie grant agreement No. 754558. We acknowledge computer resources at MareNostrum4 at Barcelona Supercomputing Center (BSC), provided through the PRACE Project Access (OptoSpin project 2020225411) and RES (activity FI-2020-1-0014), and technical support provided by the Barcelona Supercomputing Center. The authors acknowledge the use of the open-source project sisl [34] used to generate atomic structures and as a basis of implementation for our tight-binding model. Funding Information: The authors acknowledge enriching discussions on the tight-binding parametrization with L. Henrard and P. Lambin. This work was supported by Spanish MINECO (the Severo Ochoa Centers of Excellence Program under Grant No. SEV- 2017-0706), Spanish MICIU , AEI and EU FEDER (Grants No. PGC2018-096955-B-C43 ), Generalitat de Catalunya (Grant No. 2017SGR1506 and the CERCA Programme), and the European Union MaX Center of Excellence (EU-H2020 Grant No. 824143). ZZ acknowledges financial support by the Ramon y Cajal program RYC-2016-19344 ( MINECO / AEI / FSE , UE ) and the Netherlands Sector Plan program 2019–2023. MJV acknowledges funding by the Belgian FNRS (PDR G.A. T.1077.15–1/7 and a sabbatical “OUT” grant at ICN2), and computational resources from the Consortium des Equipements de Calcul Intensif ( CECI , FRS- FNRS G.A. 2.5020.11) and Zenobe/CENAERO funded by the Walloon Region under G.A. 1117545. NW has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Sk{\l}odowska-Curie grant agreement No. 754558. We acknowledge computer resources at MareNostrum4 at Barcelona Supercomputing Center (BSC), provided through the PRACE Project Access (OptoSpin project 2020225411 ) and RES (activity FI-2020-1-0014 ), and technical support provided by the Barcelona Supercomputing Center. The authors acknowledge the use of the open-source project sisl [ 34 ] used to generate atomic structures and as a basis of implementation for our tight-binding model. Publisher Copyright: {\textcopyright} 2021 The Authors",

year = "2022",

month = jan,

doi = "10.1016/j.carbon.2021.10.028",

language = "English",

volume = "186",

pages = "416--422",

journal = "Carbon",

issn = "0008-6223",

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T1 - Interference effects in one-dimensional moiré crystals

AU - Wittemeier, Nils

AU - Verstraete, Matthieu J.

AU - Ordejón, Pablo

AU - Zanolli, Zeila

N1 - Funding Information: The authors acknowledge enriching discussions on the tight-binding parametrization with L. Henrard and P. Lambin. This work was supported by Spanish MINECO (the Severo Ochoa Centers of Excellence Program under Grant No. SEV- 2017-0706), Spanish MICIU, AEI and EU FEDER (Grants No. PGC2018-096955-B-C43), Generalitat de Catalunya (Grant No. 2017SGR1506 and the CERCA Programme), and the European Union MaX Center of Excellence (EU-H2020 Grant No. 824143). ZZ acknowledges financial support by the Ramon y Cajal program RYC-2016-19344 (MINECO/AEI/FSE, UE) and the Netherlands Sector Plan program 2019–2023. MJV acknowledges funding by the Belgian FNRS (PDR G.A. T.1077.15–1/7 and a sabbatical “OUT” grant at ICN2), and computational resources from the Consortium des Equipements de Calcul Intensif (CECI, FRS-FNRS G.A. 2.5020.11) and Zenobe/CENAERO funded by the Walloon Region under G.A. 1117545. NW has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No. 754558. We acknowledge computer resources at MareNostrum4 at Barcelona Supercomputing Center (BSC), provided through the PRACE Project Access (OptoSpin project 2020225411) and RES (activity FI-2020-1-0014), and technical support provided by the Barcelona Supercomputing Center. The authors acknowledge the use of the open-source project sisl [34] used to generate atomic structures and as a basis of implementation for our tight-binding model. Funding Information: The authors acknowledge enriching discussions on the tight-binding parametrization with L. Henrard and P. Lambin. This work was supported by Spanish MINECO (the Severo Ochoa Centers of Excellence Program under Grant No. SEV- 2017-0706), Spanish MICIU , AEI and EU FEDER (Grants No. PGC2018-096955-B-C43 ), Generalitat de Catalunya (Grant No. 2017SGR1506 and the CERCA Programme), and the European Union MaX Center of Excellence (EU-H2020 Grant No. 824143). ZZ acknowledges financial support by the Ramon y Cajal program RYC-2016-19344 ( MINECO / AEI / FSE , UE ) and the Netherlands Sector Plan program 2019–2023. MJV acknowledges funding by the Belgian FNRS (PDR G.A. T.1077.15–1/7 and a sabbatical “OUT” grant at ICN2), and computational resources from the Consortium des Equipements de Calcul Intensif ( CECI , FRS- FNRS G.A. 2.5020.11) and Zenobe/CENAERO funded by the Walloon Region under G.A. 1117545. NW has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No. 754558. We acknowledge computer resources at MareNostrum4 at Barcelona Supercomputing Center (BSC), provided through the PRACE Project Access (OptoSpin project 2020225411 ) and RES (activity FI-2020-1-0014 ), and technical support provided by the Barcelona Supercomputing Center. The authors acknowledge the use of the open-source project sisl [ 34 ] used to generate atomic structures and as a basis of implementation for our tight-binding model. Publisher Copyright: © 2021 The Authors

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N2 - Interference effects in finite sections of one-dimensional moiré crystals are investigated using a Landauer-Büttiker formalism within the tight-binding approximation. We explain interlayer transport in double-wall carbon nanotubes and design a predictive model. Wave function interference is visible at the mesoscale: in the strong coupling regime, as a periodic modulation of quantum conductance and emergent localized states; in the localized-insulating regime, as a suppression of interlayer transport, and oscillations of the density of states. These results could be exploited to design quantum electronic devices.

AB - Interference effects in finite sections of one-dimensional moiré crystals are investigated using a Landauer-Büttiker formalism within the tight-binding approximation. We explain interlayer transport in double-wall carbon nanotubes and design a predictive model. Wave function interference is visible at the mesoscale: in the strong coupling regime, as a periodic modulation of quantum conductance and emergent localized states; in the localized-insulating regime, as a suppression of interlayer transport, and oscillations of the density of states. These results could be exploited to design quantum electronic devices.

KW - Double wall carbon nanotubes

KW - First-principles

KW - Moiré

KW - Quantum interference

KW - Quantum transport

KW - Tight-binding

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DO - 10.1016/j.carbon.2021.10.028

M3 - Article

AN - SCOPUS:85118634247

SN - 0008-6223

VL - 186

SP - 416

EP - 422

JO - Carbon

JF - Carbon

ER -

Interference effects in one-dimensional moiré crystals

Abstract

Bibliographical note

Funding

Keywords

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