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Pielnhofer, F. ; Menshchikova, I. ; Rusinov, P. ; Zeugner, A. ; Sklyadneva, I. Yu. ; Heid, R. ; Bohnen, K.-P. ; Golup, P. ; Baranov, I. ; Chulkov, Evgueni V. ; Pfitzner, Arno ; Ruck, M. ; Isaeva, A.

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

Pielnhofer, F., Menshchikova, I. , Rusinov, P., Zeugner, A., Sklyadneva, I. Yu., Heid, R. , Bohnen, K.-P., Golup, P., Baranov, I., Chulkov, Evgueni V., Pfitzner, Arno , Ruck, M. and Isaeva, A. (2017) Designing 3D topological insulators by 2D-Xene (X = Ge, Sn) sheet functionalization in the GaGeTe-type structures. J. Mater. Chem. C 5 (19), pp. 4752-4762.

Date of publication of this fulltext: 06 Jul 2017 06:07
Article
DOI to cite this document: 10.5283/epub.35804


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 ...

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.



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Details

Item typeArticle
Journal or Publication TitleJ. Mater. Chem. C
Publisher:ROYAL SOC CHEMISTRY
Place of Publication:CAMBRIDGE
Volume:5
Number of Issue or Book Chapter:19
Page Range:pp. 4752-4762
Date2017
InstitutionsChemistry and Pharmacy > Institut für Anorganische Chemie > Chair Prof. Dr. Arno Pfitzner
Identification Number
ValueType
10.1039/c7tc00390kDOI
KeywordsMIXED-BASIS APPROACH; SPIN HALL INSULATOR; ELECTRONIC-STRUCTURE; AB-INITIO; ZINTL PHASE; ENERGY; LOCALIZATION; GERMANANE; MOLECULES; CRYSTAL;
Dewey Decimal Classification500 Science > 540 Chemistry & allied sciences
StatusPublished
RefereedYes, this version has been refereed
Created at the University of RegensburgYes
URN of the UB Regensburgurn:nbn:de:bvb:355-epub-358044
Item ID35804

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