Tuning the topological band gap of bismuthene with silicon-based substrates

Nils Wittemeier*, Pablo Ordejón, Zeila Zanolli

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

Abstract

Some metastable polymorphs of bismuth monolayers (bismuthene) can host non-trivial topological phases. However, it remains unclear whether these polymorphs can become stable through interaction with a substrate, whether their topological properties are preserved, and how to design an optimal substrate to make the topological phase more robust. Using first-principles techniques, we demonstrate that bismuthene polymorphs can become stable over silicon carbide (SiC), silicon (Si), and silicon dioxide (SiO2) and that proximity interaction in these heterostructures has a significant effect on the electronic structure of the monolayer, even when bonding is weak. We show that van der Waals interactions and the breaking of the sublattice symmetry are the main factors driving changes in the electronic structure in non-covalently binding heterostructures. Our work demonstrates that substrate interaction can strengthen the topological properties of bismuthene polymorphs and make them accessible for experimental investigations and technological applications.

Original languageEnglish
Article number035002
Number of pages9
JournalJPhys Materials
Volume5
Issue number3
DOIs
Publication statusPublished - 1 Jul 2022

Bibliographical note

Funding Information:
We acknowledge the CERCA programme of the Generalitat de Catalunya (Grant 2017SGR1506), and by the Severo Ochoa programme (MINECO, SEV-2017-0706). Z Z acknowledges financial support by the Ramon y Cajal program (RYC-2016-19344), the Netherlands Sector Plan program 2019–2023, and support from the Dutch Gravity program “Materials for the Quantum Age (QuMat)”. P O acknowledges support from Spanish MICIU, AEI and EU FEDER (Grant No. PGC2018-096955-B-C43) and the European Union MaX Center of Excellence (EU-H2020 Grant No. 824143). N W acknowledges support from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie Grant Agreement No. 754558, and the ICN2 Severo Ochoa Outbound Mobility Programme. The work has been performed under the Project HPC-EUROPA3 (INFRAIA-2016-1-730897), with the support of the EC Research Innovation Action under the H2020 Programme. We acknowledge computing resources on MareNostrum4 at Barcelona Supercomputing Center (BSC), provided through the PRACE Project Access (OptoSpin Project 2020225411) and RES (Activity FI-2020-1-0014), resources of SURFsara the on National Supercomputer Snellius (EINF-1858 Project) and technical support provided by the Barcelona Supercomputing Center.

Funding Information:
We acknowledge the CERCA programme of the Generalitat de Catalunya (Grant 2017SGR1506), and by the Severo Ochoa programme (MINECO, SEV-2017-0706). Z Z acknowledges financial support by the Ramon y Cajal program (RYC-2016-19344), the Netherlands Sector Plan program 2019-2023, and support from the Dutch Gravity program “Materials for the Quantum Age (QuMat)”. P O acknowledges support from Spanish MICIU, AEI and EU FEDER (Grant No. PGC2018-096955-B-C43) and the European Union MaX Center of Excellence (EU-H2020 Grant No. 824143). N W acknowledges support from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie Grant Agreement No. 754558, and the ICN2 Severo Ochoa Outbound Mobility Programme. The work has been performed under the Project HPC-EUROPA3 (INFRAIA-2016-1-730897), with the support of the EC Research Innovation Action under the H2020 Programme. We acknowledge computing resources on MareNostrum4 at Barcelona Supercomputing Center (BSC), provided through the PRACE Project Access (OptoSpin Project 2020225411) and RES (Activity FI-2020-1-0014), resources of SURFsara the on National Supercomputer Snellius (EINF-1858 Project) and technical support provided by the Barcelona Supercomputing Center.

Publisher Copyright:
© 2022 The Author(s). Published by IOP Publishing Ltd.

Funding

We acknowledge the CERCA programme of the Generalitat de Catalunya (Grant 2017SGR1506), and by the Severo Ochoa programme (MINECO, SEV-2017-0706). Z Z acknowledges financial support by the Ramon y Cajal program (RYC-2016-19344), the Netherlands Sector Plan program 2019–2023, and support from the Dutch Gravity program “Materials for the Quantum Age (QuMat)”. P O acknowledges support from Spanish MICIU, AEI and EU FEDER (Grant No. PGC2018-096955-B-C43) and the European Union MaX Center of Excellence (EU-H2020 Grant No. 824143). N W acknowledges support from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie Grant Agreement No. 754558, and the ICN2 Severo Ochoa Outbound Mobility Programme. The work has been performed under the Project HPC-EUROPA3 (INFRAIA-2016-1-730897), with the support of the EC Research Innovation Action under the H2020 Programme. We acknowledge computing resources on MareNostrum4 at Barcelona Supercomputing Center (BSC), provided through the PRACE Project Access (OptoSpin Project 2020225411) and RES (Activity FI-2020-1-0014), resources of SURFsara the on National Supercomputer Snellius (EINF-1858 Project) and technical support provided by the Barcelona Supercomputing Center. We acknowledge the CERCA programme of the Generalitat de Catalunya (Grant 2017SGR1506), and by the Severo Ochoa programme (MINECO, SEV-2017-0706). Z Z acknowledges financial support by the Ramon y Cajal program (RYC-2016-19344), the Netherlands Sector Plan program 2019-2023, and support from the Dutch Gravity program “Materials for the Quantum Age (QuMat)”. P O acknowledges support from Spanish MICIU, AEI and EU FEDER (Grant No. PGC2018-096955-B-C43) and the European Union MaX Center of Excellence (EU-H2020 Grant No. 824143). N W acknowledges support from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie Grant Agreement No. 754558, and the ICN2 Severo Ochoa Outbound Mobility Programme. The work has been performed under the Project HPC-EUROPA3 (INFRAIA-2016-1-730897), with the support of the EC Research Innovation Action under the H2020 Programme. We acknowledge computing resources on MareNostrum4 at Barcelona Supercomputing Center (BSC), provided through the PRACE Project Access (OptoSpin Project 2020225411) and RES (Activity FI-2020-1-0014), resources of SURFsara the on National Supercomputer Snellius (EINF-1858 Project) and technical support provided by the Barcelona Supercomputing Center.

Keywords

  • 2D materials
  • bismuthene
  • density functional theory
  • first principles methods
  • quantum spin Hall
  • topological insulator

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