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.

J. Mater. Chem. C, 2017, Accepted Manuscript

References in corpus (28)

• Electric Field Effect in Atomically Thin Carbon Films
• Topological Insulators
• Quantum Spin Hall Insulator State in HgTe Quantum Wells
• Topological Insulators in Three Dimensions
• Topological Insulators with Inversion Symmetry
• Control of graphene's properties by reversible hydrogenation
• Discovery of a Weyl Fermion Semimetal and Topological Fermi Arcs
• Classification of topological quantum matter with symmetries
• Graphane: a two-dimensional hydrocarbon
• Epitaxial Growth of Two-Dimensional Stanene
• Topological Materials: Weyl Semimetals
• Topological Insulator Materials
• Epitaxial Growth of a Silicene Sheet
• Large-gap quantum spin Hall insulators in tin films
• Experimental realization of a topological crystalline insulator in SnTe
• Time Reversal Polarization and a Z_2 Adiabatic Spin Pump
• Topological Crystalline Insulators and Topological Superconductors: From Concepts to Materials
• Computing topological invariants without inversion symmetry
• Z2Pack: Numerical Implementation of Hybrid Wannier Centers for Identifying Topological Materials
• First Principles Studies on 3-Dimentional Strong Topological Insulators: Bi2Te3, Bi2Se3 and Sb2Te3
• Generation of Projector Augmented-Wave atomic data: a 71 elements validated table in the XML format
• Functionalized Germanene as a Prototype of Large-Gap Two-Dimensional Topological Insulators
• Topological nodal-line semimetals in alkaline-earth stannides, germanides and silicides
• Topology of nonsymmorphic crystalline insulators and superconductors
• Quasiparticle Effects in the Bulk and Surface-State Bands of Bi2Se3 and Bi2Te3 Topological Insulators
• False-positive and False-negative assignments of Topological Insulators in Density-Functional Theory and Hybrids
• Large-gap quantum spin Hall state in functionalized dumbbell stanene
• BaSn${}_2$: A new, wide-gap, strong topological insulator

Cited by in corpus (2)

• Possible Experimental Realization of a Basic Z2 Topological Semimetal
• First-principles prediction of a new family of layered topological insulators