Web of Science: 15 citations, Scopus: 15 citations, Google Scholar: citations,
Electronic structure of 2H-NbSe₂ single-layers in the CDW state
Silva Guillén, Jose Angel (Fundación IMDEA Nanociencia)
Ordejón Rontomé, Pablo (Institut Català de Nanociència i Nanotecnologia)
Guinea, Francisco (Fundación IMDEA Nanociencia)
Canadell Casanova, Enric (Institut de Ciència de Materials de Barcelona)

Date: 2016
Abstract: Adensity functional theory study of NbSe₂"Qsingle-layers in the normal non-modulated and the 3xQ3 CDW states is reported. Weshow that, in the single layer, the CDW barely affects the Fermi surface of the system, thus ruling out a nesting mechanism as the driving force for the modulation. The CDW stabilizes levels lying around 1. 35 eV below the Fermi level within the Se-based valence band but having a substantial Nb-VNb bonding character. The absence of interlayer interactions leads to the suppression of the pancake-like portion of the bulk Fermi surface in the single-layer. Weperform scanning tunneling microscopy simulations and find that the images noticeably change with the sign and magnitude of the voltage bias. The atomic corrugation of the Se sublayer induced by the modulation plays a primary role in leading to these images, but the electronic reorganization also has an important contribution. The analysis of the variation of these images with the bias voltage does not support a Fermi surface nesting mechanism for the CDW. It is also shown that underlying graphene layers (present in some of the recent experimental work) do not modify the conduction band, but do affect the shape of the valence band of NbSe₂ single-layers. The relevance of these results in understanding recent physical measurements for NbSe₂ single-layers is discussed.
Note: Número d'acord de subvenció EC/FP7/290846
Note: Número d'acord de subvenció MINECO/FIS2015-64886-C5-4-P
Note: Número d'acord de subvenció MINECO/FIS2015-64886-C5-3-P
Note: Número d'acord de subvenció MINECO/SEV-2015-0496
Note: Número d'acord de subvenció MINECO/SEV-2013-0295
Note: Número d'acord de subvenció AGAUR/2014/SGR-301
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. Creative Commons
Language: Anglès.
Document: article ; recerca ; publishedVersion
Subject: Charge density wave ; Density functional theory ; Single-layer ; Transition metal dichalcogenides
Published in: 2D Materials, Vol. 3, no. 3 (Sep. 2016) , art. 35028, ISSN 2053-1583

DOI: 10.1088/2053-1583/3/3/035028

11 p, 3.4 MB

The record appears in these collections:
Research literature > UAB research groups literature > Research Centres and Groups (scientific output) > Experimental sciences > Catalan Institute of Nanoscience and Nanotechnology (ICN2)
Articles > Research articles
Articles > Published articles

 Record created 2019-06-03, last modified 2019-10-02

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