Surface Instability and Chemical Reactivity of ZrSiS and ZrSiSe Nodal‐Line Semimetals
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- College of Science Institute of Materials Physics and Chemistry Nanjing Forestry University Nanjing 210037 P. R. China, Theoretical Physics and Applied Mathematics Department Ural Federal University Mira Street 19 620002 Ekaterinburg Russia
- Consiglio Nazionale delle Ricerche (CNR)—Istituto Officina dei Materiali (IOM) Laboratorio TASC in Area Science Park, S.S. 14 km 163.5 34149 Trieste Italy
- Dipartimento di Fisica Università della Calabria via ponte Bucci cubo 31/C 87036 Rende Cosenza Italy
- Institute of Physics Academia Sinica Nankang Taipei 11529 Taiwan, Center for Condensed Matter Sciences National Taiwan University Taipei 10617 Taiwan
- Department of Physics Pennsylvania State University 104 Davey Lab University Park PA 16802‐6300 USA
- Department of Physics Institute for Nanoscience and Engineering University of Arkansas Fayetteville AR 72701 USA
- Dipartimento di Scienze Fisiche e Chimiche Università dell'Aquila Via Vetoio 10 I‐67100 L'Aquila Italy
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.
- Sponsoring Organization:
- USDOE
- Grant/Contract Number:
- SC0014208
- OSTI ID:
- 1498589
- Journal Information:
- Advanced Functional Materials, Journal Name: Advanced Functional Materials Journal Issue: 18 Vol. 29; ISSN 1616-301X
- Publisher:
- Wiley Blackwell (John Wiley & Sons)Copyright Statement
- Country of Publication:
- Germany
- Language:
- English
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