Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/90119
Title: Surface Instability and Chemical Reactivity of ZrSiS and ZrSiSe Nodal-Line Semimetals
Authors: Boukhvalov, D. W.
Edla, R.
Cupolillo, A.
Fabio, V.
Sankar, R.
Zhu, Y.
Mao, Z.
Hu, J.
Torelli, P.
Chiarello, G.
Ottaviano, L.
Politano, A.
Issue Date: 2019
Publisher: Wiley-VCH Verlag
Citation: Surface Instability and Chemical Reactivity of ZrSiS and ZrSiSe Nodal-Line Semimetals / D. W. Boukhvalov, R. Edla, A. Cupolillo, V. Fabio, et al. . — DOI 10.1002/adfm.201900438 // Advanced Functional Materials. — 2019. — Vol. 18. — Iss. 29. — 1900438.
Abstract: Materials exhibiting nodal-line fermions promise superb impact on technology for the prospect of dissipationless spintronic devices. Among nodal-line semimetals, the ZrSiX (X = S, Se, Te) class is the most suitable candidate for such applications. However, the surface chemical reactivity of ZrSiS and ZrSiSe has not been explored yet. Here, by combining different surface-science tools and density functional theory, it is demonstrated that the formation of ZrSiS and ZrSiSe surfaces by cleavage is accompanied by the washing up of the exotic topological bands, giving rise to the nodal line. Moreover, while the ZrSiS has a termination layer with both Zr and S atoms, in the ZrSiSe surface, reconstruction occurs with the appearance of Si surface atoms, which is particularly prone to oxidation. It is demonstrated that the chemical activity of ZrSiX compounds is mostly determined by the interaction of the Si layer with the ZrX sublayer. A suitable encapsulation for ZrSiX should not only preserve their surfaces from interaction with oxidative species, but also provide a saturation of dangling bonds with minimal distortion of the surface. © 2019 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Keywords: DENSITY FUNCTIONAL THEORY
SURFACE SCIENCE
TOPOLOGICAL MATERIALS
VIBRATIONAL SPECTROSCOPY
X-RAY PHOTOELECTRON SPECTROSCOPY
DANGLING BONDS
DENSITY FUNCTIONAL THEORY
SILICON
TOPOLOGY
VIBRATIONAL SPECTROSCOPY
X RAY PHOTOELECTRON SPECTROSCOPY
CHEMICAL ACTIVITIES
MINIMAL DISTORTION
SPINTRONIC DEVICE
SURFACE CHEMICAL REACTIVITY
SURFACE INSTABILITY
SURFACE SCIENCE
TOPOLOGICAL BANDS
TOPOLOGICAL MATERIALS
SELENIUM COMPOUNDS
URI: http://hdl.handle.net/10995/90119
https://elar.urfu.ru/handle/10995/90119
Access: info:eu-repo/semantics/openAccess
publisher-specific, author manuscript: http://onlinelibrary.wiley.com/termsAndConditions#am
SCOPUS ID: 85062769060
WOS ID: 000471330500023
PURE ID: 9813951
ISSN: 1616-301X
DOI: 10.1002/adfm.201900438
metadata.dc.description.sponsorship: U.S. Department of Energy, USDOE: DE-SC0014208
A.P. thanks Elettra Sincrotrone Trieste S.C.p.A. for financial support. Z.M. thanks the support by the U.S. Department of Energy under grant DE-SC0014208 for material synthesis. This work was partly performed in the framework of the Nanoscience Foundry and Fine Analysis facility (NFFA-MIUR Italy Progetti Internazionali).
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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