Designing 3D topological insulators by 2D-Xene (X = Ge, Sn) sheet functionalization in the GaGeTe-type structures
| Autor: | Pielnhofer, Florian, Menshchikova, Tatiana V., Rusinov, Igor P., Zeugner, Alexander, Sklyadneva, Irina Yu., Heid, Rolf, Bohnen, Klaus-Peter, Golub, Pavlo, Baranov, Alexey I., Chulkov, Eugeni V., Pfitzner, Arno, Ruckd, Michael, Isaeva, Anna |
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| Rok vydání: | 2017 |
| Předmět: | |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1039/C7TC00390K |
| Popis: | 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. Comment: J. Mater. Chem. C, 2017, Accepted Manuscript |
| Databáze: | arXiv |
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