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Designing 3D topological insulators by 2D-Xene (X = Ge, Sn) sheet functionalization in the GaGeTe-type structures

Abstract

State-of-the-art theoretical studies anticipate a 2D Dirac system in the “heavy” analogues of graphene, free-standing buckled honeycomb-like Xenes (X = Si, Ge, Sn, Pb, etc.). Herewith a structurally and electronically resembling 2D sheet, which can be regarded as Xene functionalized by covalent interactions within a 3D periodic structure, is predicted to constitute a 3D strong topological insulator with Z2 = 1;(111) (primitive cell, rhombohedral setting) in the structural family of layered AXTe (A = Ga, In; X = Ge, Sn) bulk materials. The host structure GaGeTe is a long-known bulk semiconductor; the “heavy”, isostructural analogues InSnTe and GaSnTe are predicted to be dynamically stable. Spin-orbit interaction in InSnTe opens a small topological band gap with inverted gap edges that are mainly composed of the In-5s and Te-5p states. Our simulations classify GaSnTe as a semimetal with topological properties, whereas the verdict for GaGeTe is not conclusive and urges further experimental verification. AXTe family structures can be regarded as stacks of 2D layered cut-outs from a zincblende-type lattice and are composed by elements that are broadly used in modern semiconductor devices; hence they represent an accessible, attractive alternative for applications in spintronics. The layered nature of AXTe should facilitate exfoliation of its hextuple layers and manufacture of heterostuctures.

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Publication details

The article was received on 23 Jan 2017, accepted on 18 Apr 2017 and first published on 18 Apr 2017


Article type: Paper
DOI: 10.1039/C7TC00390K
Citation: J. Mater. Chem. C, 2017, Accepted Manuscript
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    Designing 3D topological insulators by 2D-Xene (X = Ge, Sn) sheet functionalization in the GaGeTe-type structures

    F. Pielnhofer, T. V. Menshchikova, I. P. Rusinov, A. Zeugner, I. Yu. Sklyadneva, R. Heid, K. Bohnen, P. Golub, A. I. Baranov, E. Chulkov, A. Pfitzner, M. Ruck and A. Isaeva, J. Mater. Chem. C, 2017, Accepted Manuscript , DOI: 10.1039/C7TC00390K

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