Two-dimensional topological crystalline insulator phase in Sb/Bi planar honeycomb with tunable Dirac gap

doi:https://doi.org/10.1038/srep18993

Title: Two-dimensional topological crystalline insulator phase in Sb/Bi planar honeycomb with tunable Dirac gap

Abstract

We predict planar Sb/Bi honeycomb to harbor a two-dimensional (2D) topological crystalline insulator (TCI) phase based on first-principles computations. Although buckled Sb and Bi honeycombs support 2D topological insulator (TI) phases, their structure becomes planar under tensile strain. The planar Sb/Bi honeycomb structure restores the mirror symmetry, and is shown to exhibit non-zero mirror Chern numbers, indicating that the system can host topologically protected edge states. Our computations show that the electronic spectrum of a planar Sb/Bi nanoribbon with armchair or zigzag edges contains two Dirac cones within the band gap and an even number of edge bands crossing the Fermi level. Lattice constant of the planar Sb honeycomb is found to nearly match that of hexagonal-BN. As a result, the Sb nanoribbon on hexagonal-BN exhibits gapped edge states, which we show to be tunable by an out-of the-plane electric field, providing controllable gating of edge state important for device applications.

Authors:

Hsu, Chia -Hsiu ^[1]; Huang, Zhi -Quan ^[1]; Crisostomo, Christian P. ^[1]; Yao, Liang -Zi ^[1]; Chuang, Feng -Chuan ^[1]; Liu, Yu -Tzu ^[2]; Wang, Baokai ^[3]; Hsu, Chuang -Han ^[2]; Lee, Chi -Cheng ^[2]; Lin, Hsin ^[2]; Bansil, Arun ^[4]

National Sun Yat-Sen Univ., Kaohsiung (Taiwan)
National Univ. of Singapore (Singapore)
National Univ. of Singapore (Singapore); Northeastern Univ., Boston, MA (United States)
Northeastern Univ., Boston, MA (United States)

Publication Date:: 2016-01-14

Research Org.:: Northeastern Univ., Boston, MA (United States); Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1238779

Grant/Contract Number:: SC0012575

Resource Type:: Journal Article: Accepted Manuscript

Journal Name:: Scientific Reports

Additional Journal Information:: Journal Volume: 6; Journal ID: ISSN 2045-2322

Publisher:: Nature Publishing Group

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; electronic devices; topological insulators

Citation Formats


                    Hsu, Chia -Hsiu, Huang, Zhi -Quan, Crisostomo, Christian P., Yao, Liang -Zi, Chuang, Feng -Chuan, Liu, Yu -Tzu, Wang, Baokai, Hsu, Chuang -Han, Lee, Chi -Cheng, Lin, Hsin, and Bansil, Arun. Two-dimensional topological crystalline insulator phase in Sb/Bi planar honeycomb with tunable Dirac gap.  United States: N. p., 2016. 
        Web.  doi:10.1038/srep18993.

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                    Hsu, Chia -Hsiu, Huang, Zhi -Quan, Crisostomo, Christian P., Yao, Liang -Zi, Chuang, Feng -Chuan, Liu, Yu -Tzu, Wang, Baokai, Hsu, Chuang -Han, Lee, Chi -Cheng, Lin, Hsin, & Bansil, Arun. Two-dimensional topological crystalline insulator phase in Sb/Bi planar honeycomb with tunable Dirac gap.  United States.  https://doi.org/10.1038/srep18993

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                    Hsu, Chia -Hsiu, Huang, Zhi -Quan, Crisostomo, Christian P., Yao, Liang -Zi, Chuang, Feng -Chuan, Liu, Yu -Tzu, Wang, Baokai, Hsu, Chuang -Han, Lee, Chi -Cheng, Lin, Hsin, and Bansil, Arun. Thu .  
        "Two-dimensional topological crystalline insulator phase in Sb/Bi planar honeycomb with tunable Dirac gap".  United States.  https://doi.org/10.1038/srep18993.  https://www.osti.gov/servlets/purl/1238779.

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@article{osti_1238779,

  title        = {Two-dimensional topological crystalline insulator phase in Sb/Bi planar honeycomb with tunable Dirac gap},

  author       = {Hsu, Chia -Hsiu and Huang, Zhi -Quan and Crisostomo, Christian P. and Yao, Liang -Zi and Chuang, Feng -Chuan and Liu, Yu -Tzu and Wang, Baokai and Hsu, Chuang -Han and Lee, Chi -Cheng and Lin, Hsin and Bansil, Arun},

  abstractNote = {We predict planar Sb/Bi honeycomb to harbor a two-dimensional (2D) topological crystalline insulator (TCI) phase based on first-principles computations. Although buckled Sb and Bi honeycombs support 2D topological insulator (TI) phases, their structure becomes planar under tensile strain. The planar Sb/Bi honeycomb structure restores the mirror symmetry, and is shown to exhibit non-zero mirror Chern numbers, indicating that the system can host topologically protected edge states. Our computations show that the electronic spectrum of a planar Sb/Bi nanoribbon with armchair or zigzag edges contains two Dirac cones within the band gap and an even number of edge bands crossing the Fermi level. Lattice constant of the planar Sb honeycomb is found to nearly match that of hexagonal-BN. As a result, the Sb nanoribbon on hexagonal-BN exhibits gapped edge states, which we show to be tunable by an out-of the-plane electric field, providing controllable gating of edge state important for device applications.},

  doi          = {10.1038/srep18993},

  url          = {https://www.osti.gov/biblio/1238779},
  journal      = {Scientific Reports},

  issn         = {2045-2322},

  number       = ,

  volume       = 6,

  place        = {United States},

  year         = {2016},

  month        = {1}

}

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Similar Records

Title: Two-dimensional topological crystalline insulator phase in Sb/Bi planar honeycomb with tunable Dirac gap

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Observation of a topological crystalline insulator phase and topological phase transition in Pb1−xSnxTe journal, January 2012

The formation and electronic properties of hydrogenated bilayer silicene from first-principles journal, July 2014

Topological insulators and superconductors journal, October 2011

Nontrivial topological electronic structures in a single Bi(111) bilayer on different substrates: A first-principles study journal, October 2013

Growth of topological crystalline insulator SnTe thin films on Si(111) substrate by molecular beam epitaxy journal, March 2014

Quantum anomalous Hall effect with tunable Chern number in magnetic topological insulator film journal, January 2012

The nontrivial electronic structure of Bi/Sb honeycombs on SiC(0001) journal, February 2015

Nontrivial spin texture of the coaxial Dirac cones on the surface of topological crystalline insulator SnTe journal, June 2013

Topological insulators with inversion symmetry journal, July 2007

Prediction of Two-Dimensional Topological Crystalline Insulator in PbSe Monolayer journal, September 2014

Z2 Topological Order and the Quantum Spin Hall Effect journal, September 2005

Special points for Brillouin-zone integrations journal, June 1976

Gated silicene as a tunable source of nearly 100% spin-polarized electrons journal, February 2013

Prediction of Large-Gap Two-Dimensional Topological Insulators Consisting of Bilayers of Group III Elements with Bi journal, April 2014

Colloquium: Topological insulators journal, November 2010

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Mapping the unconventional orbital texture in topological crystalline insulators journal, July 2014

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Experimental realization of a topological crystalline insulator in SnTe journal, September 2012

Topological Crystalline Insulators journal, March 2011

Topological crystalline insulator Pb x Sn 1-x Te thin films on SrTiO 3 (001) with tunable Fermi levels journal, May 2014

Group IV Graphene- and Graphane-Like Nanosheets journal, June 2011

Inhomogeneous Electron Gas journal, November 1964

Topological Insulator Materials journal, October 2013

Topological crystalline insulator states in Pb1−xSnxSe journal, September 2012

Large-Gap Quantum Spin Hall Insulators in Tin Films journal, September 2013

Localized edge states in two-dimensional topological insulators: Ultrathin Bi films journal, March 2011

Robustness of two-dimensional topological insulator states in bilayer bismuth against strain and electrical field journal, June 2013

Low-energy effective Hamiltonian for giant-gap quantum spin Hall insulators in honeycomb X -hydride/halide ( X = N – Bi ) monolayers journal, August 2014

Robust Large Gap Two-Dimensional Topological Insulators in Hydrogenated III–V Buckled Honeycombs journal, September 2015

Predicted Growth of Two-Dimensional Topological Insulator Thin Films of III-V Compounds on Si(111) Substrate journal, November 2015

Ab initiomolecular dynamics for liquid metals journal, January 1993

Topological crystalline insulators in the SnTe material class journal, January 2012

Quantum Spin Hall Effect in Three Dimensional Materials: Lattice Computation of Z 2 Topological Invariants and Its Application to Bi and Sb journal, May 2007

Quantum spin Hall insulators and quantum valley Hall insulators of BiX/SbX (X=H, F, Cl and Br) monolayers with a record bulk band gap journal, December 2014

First-Principles Study of Ferromagnetism in Two-Dimensional Silicene with Hydrogenation journal, February 2012

Quantum Spin Hall Effect in Silicene and Two-Dimensional Germanium journal, August 2011

Tunable topological electronic structures in Sb(111) bilayers: A first-principles study journal, January 2013

Strain driven topological phase transitions in atomically thin films of group IV and V elements in the honeycomb structures journal, October 2014

Hydrogenated ultra-thin tin films predicted as two-dimensional topological insulators journal, November 2014

Spin-polarized (001) surface states of the topological crystalline insulator Pb 0.73 Sn 0.27 Se journal, March 2013

Generalized Gradient Approximation Made Simple
journal, October 1996

Observation of a topological crystalline insulator phase and topological phase transition in Pb1−xSnxTe
journal, January 2012

The formation and electronic properties of hydrogenated bilayer silicene from first-principles
journal, July 2014

Topological insulators and superconductors
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Nontrivial topological electronic structures in a single Bi(111) bilayer on different substrates: A first-principles study
journal, October 2013

Growth of topological crystalline insulator SnTe thin films on Si(111) substrate by molecular beam epitaxy
journal, March 2014

Quantum anomalous Hall effect with tunable Chern number in magnetic topological insulator film
journal, January 2012

The nontrivial electronic structure of Bi/Sb honeycombs on SiC(0001)
journal, February 2015

Nontrivial spin texture of the coaxial Dirac cones on the surface of topological crystalline insulator SnTe
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Topological insulators with inversion symmetry
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Prediction of Two-Dimensional Topological Crystalline Insulator in PbSe Monolayer
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$Z_{2}$ Topological Order and the Quantum Spin Hall Effect
journal, September 2005

Special points for Brillouin-zone integrations
journal, June 1976

Gated silicene as a tunable source of nearly 100% spin-polarized electrons
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Prediction of Large-Gap Two-Dimensional Topological Insulators Consisting of Bilayers of Group III Elements with Bi
journal, April 2014

Colloquium: Topological insulators
journal, November 2010

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Mapping the unconventional orbital texture in topological crystalline insulators
journal, July 2014

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Experimental realization of a topological crystalline insulator in SnTe
journal, September 2012

Topological Crystalline Insulators
journal, March 2011

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Group IV Graphene- and Graphane-Like Nanosheets
journal, June 2011

Inhomogeneous Electron Gas
journal, November 1964

Topological Insulator Materials
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Topological crystalline insulator states in Pb1−xSnxSe
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Large-Gap Quantum Spin Hall Insulators in Tin Films
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Localized edge states in two-dimensional topological insulators: Ultrathin Bi films
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Robustness of two-dimensional topological insulator states in bilayer bismuth against strain and electrical field
journal, June 2013

Low-energy effective Hamiltonian for giant-gap quantum spin Hall insulators in honeycomb $X$ -hydride/halide $(X = N - Bi)$ monolayers
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Robust Large Gap Two-Dimensional Topological Insulators in Hydrogenated III–V Buckled Honeycombs
journal, September 2015

Predicted Growth of Two-Dimensional Topological Insulator Thin Films of III-V Compounds on Si(111) Substrate
journal, November 2015

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Topological crystalline insulators in the SnTe material class
journal, January 2012

Quantum Spin Hall Effect in Three Dimensional Materials: Lattice Computation of Z ₂ Topological Invariants and Its Application to Bi and Sb
journal, May 2007

Quantum spin Hall insulators and quantum valley Hall insulators of BiX/SbX (X=H, F, Cl and Br) monolayers with a record bulk band gap
journal, December 2014

First-Principles Study of Ferromagnetism in Two-Dimensional Silicene with Hydrogenation
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Quantum Spin Hall Effect in Silicene and Two-Dimensional Germanium
journal, August 2011

Tunable topological electronic structures in Sb(111) bilayers: A first-principles study
journal, January 2013

Strain driven topological phase transitions in atomically thin films of group IV and V elements in the honeycomb structures
journal, October 2014

Hydrogenated ultra-thin tin films predicted as two-dimensional topological insulators
journal, November 2014

Spin-polarized (001) surface states of the topological crystalline insulator Pb $_{0.73}$ Sn $_{0.27}$ Se
journal, March 2013