Tuning the topological band gap of bismuthene with silicon-based substrates
Wittemeier, Nils (Institut Català de Nanociència i Nanotecnologia)
Ordejon, Pablo (Institut Català de Nanociència i Nanotecnologia)
Zanolli, Zeila (Utrecht University. Chemistry Department)

Date:	2022
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 (SiO) 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.
Grants:	European Commission 824143 European Commission 754558 European Commission 730897 Agencia Estatal de Investigación PGC2018-096955-B-C43 Ministerio de Economía y Competitividad SEV-2017-0706 Ministerio de Economía y Competitividad RYC-2016-19344 Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-1506
Note:	Altres ajuts: 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.
Rights:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original.
Language:	Anglès
Document:	Article ; recerca ; Versió publicada
Subject:	Bismuthene ; Topological insulator ; 2D materials ; Quantum spin Hall ; Density functional theory ; First principles methods
Published in:	JPhys materials, Vol. 5, issue 3 (July. 2022) , art. 35002, ISSN 2515-7639

DOI: 10.1088/2515-7639/ac84ad

10 p, 15.3 MB

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Research literature > UAB research groups literature > Research Centres and Groups (research output) > Experimental sciences > Catalan Institute of Nanoscience and Nanotechnology (ICN2)
Articles > Research articles
Articles > Published articles