Surface Instability and Chemical Reactivity of ZrSiS and ZrSiSe Nodal-Line Semimetals

D.W. Boukhvalov, R. Edla, A. Cupolillo, V. Fabio, R. Sankar, Y. Zhu, Z. Mao, J. Hu, P. Torelli, G. Chiarello, L. Ottaviano, A. Politano

Research output: Contribution to journalArticle

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
Original languageEnglish
JournalAdvanced Functional Materials
Volume29
Issue number18
DOIs
StatePublished - 2019

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Metalloids
Chemical reactivity
metalloids
reactivity
Atoms
Magnetoelectronics
Dangling bonds
Surface reconstruction
Fermions
Encapsulation
Washing
washing
Density functional theory
atoms
cleavage
fermions
Oxidation
interactions
density functional theory
saturation

Cite this

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. / Surface Instability and Chemical Reactivity of ZrSiS and ZrSiSe Nodal-Line Semimetals. In: Advanced Functional Materials. 2019 ; Vol. 29, No. 18.
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title = "Surface Instability and Chemical Reactivity of ZrSiS and ZrSiSe Nodal-Line Semimetals",
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",
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Boukhvalov, DW, Edla, R, Cupolillo, A, Fabio, V, Sankar, R, Zhu, Y, Mao, Z, Hu, J, Torelli, P, Chiarello, G, Ottaviano, L & Politano, A 2019, 'Surface Instability and Chemical Reactivity of ZrSiS and ZrSiSe Nodal-Line Semimetals', Advanced Functional Materials, vol. 29, no. 18. https://doi.org/10.1002/adfm.201900438

Surface Instability and Chemical Reactivity of ZrSiS and ZrSiSe Nodal-Line Semimetals. / 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.

In: Advanced Functional Materials, Vol. 29, No. 18, 2019.

Research output: Contribution to journalArticle

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T1 - Surface Instability and Chemical Reactivity of ZrSiS and ZrSiSe Nodal-Line Semimetals

AU - Boukhvalov, D.W.

AU - Edla, R.

AU - Cupolillo, A.

AU - Fabio, V.

AU - Sankar, R.

AU - Zhu, Y.

AU - Mao, Z.

AU - Hu, J.

AU - Torelli, P.

AU - Chiarello, G.

AU - Ottaviano, L.

AU - Politano, A.

N1 - cited By 0

PY - 2019

Y1 - 2019

N2 - 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

AB - 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

U2 - 10.1002/adfm.201900438

DO - 10.1002/adfm.201900438

M3 - Article

VL - 29

JO - Advanced Functional Materials

JF - Advanced Functional Materials

SN - 1616-301X

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ER -