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Issue 19, 2017

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

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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 we regard a 2D sheet, which structurally and electronically resembles Xenes, in a 3D periodic, rhombohedral structure of layered AXTe (A = Ga, In; X = Ge, Sn) bulk materials. This structural family is predicted to host a 3D strong topological insulator with Z2 = 1;(111) as a result of functionalization of the Xene derivative by covalent interactions. The parent 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. The AXTe family structures can be regarded as stacks of 2D layered cut-outs from a zincblende-type lattice and are composed of 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 the exfoliation of their hextuple layers and manufacture of heterostructures.

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

Supplementary files

Article information


Submitted
23 Jan 2017
Accepted
18 Apr 2017
First published
18 Apr 2017

J. Mater. Chem. C, 2017,5, 4752-4762
Article type
Paper

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

F. Pielnhofer, T. V. Menshchikova, I. P. Rusinov, A. Zeugner, I. Yu. Sklyadneva, R. Heid, K.-P. Bohnen, P. Golub, A. I. Baranov, E. V. Chulkov, A. Pfitzner, M. Ruck and A. Isaeva, J. Mater. Chem. C, 2017, 5, 4752 DOI: 10.1039/C7TC00390K

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