Surface Instability and Chemical Reactivity of ZrSiS and ZrSiSe Nodal‐Line Semimetals. (7th March 2019)

• Record Type: Journal Article
• Authors: Boukhvalov, Danil W.; Edla, Raju; Cupolillo, Anna; Fabio, Vito; Sankar, Raman; Zhu, Yanglin; Mao, Zhiqiang; Hu, Jin; Torelli, Piero; Chiarello, Gennaro; Ottaviano, Luca; Politano, Antonio
• Is Part Of: Advanced functional materials. Volume 29:Number 18(2019)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2019-03-07
• Subjects: density functional theory -- surface science -- topological materials -- vibrational spectroscopy -- X‐ray photoelectron spectroscopy; Materials -- Periodicals; Chemical vapor deposition -- Periodicals; 620.11
• DOI: 10.1002/adfm.201900438
• Languages: English
• ISSNs: 1616-301X

Abstract

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. Abstract : 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.