Pielnhofer, F. and Menshchikova, T. V. and Rusinov, I. P. and Zeugner, A. and Sklyadneva, I. Yu. and Heid, R. and Bohnen, K. -P. and Golub, P. and Baranov, A. I. and Chulkov, E. V. and Pfitzner, A. and Ruck, M. and Isaeva, A. (2017) Designing 3D topological insulators by 2D-Xene (X = Ge, Sn) sheet functionalization in GaGeTe-type structures. JOURNAL OF MATERIALS CHEMISTRY C, 5 (19). pp. 4752-4762. ISSN 2050-7526, 2050-7534
Full text not available from this repository. (Request a copy)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 Z(2) = 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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | MIXED-BASIS APPROACH; SPIN HALL INSULATOR; ELECTRONIC-STRUCTURE; AB-INITIO; ZINTL PHASE; ENERGY; LOCALIZATION; GERMANANE; MOLECULES; CRYSTAL; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie > Chair Prof. Dr. Arno Pfitzner |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 14 Dec 2018 13:10 |
| Last Modified: | 26 Feb 2019 08:17 |
| URI: | https://pred.uni-regensburg.de/id/eprint/868 |
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