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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:
 [1];  [1];  [1];  [1];  [1];  [2];  [3];  [2];  [2];  [2];  [4]
  1. National Sun Yat-Sen Univ., Kaohsiung (Taiwan)
  2. National Univ. of Singapore (Singapore)
  3. National Univ. of Singapore (Singapore); Northeastern Univ., Boston, MA (United States)
  4. Northeastern Univ., Boston, MA (United States)
Publication Date:
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.
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. doi:10.1038/srep18993.
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. doi:10.1038/srep18993. https://www.osti.gov/servlets/purl/1238779.
@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},
journal = {Scientific Reports},
issn = {2045-2322},
number = ,
volume = 6,
place = {United States},
year = {2016},
month = {1}
}

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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

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

  • Xu, Su-Yang; Liu, Chang; Alidoust, N.
  • Nature Communications, Vol. 3, Issue 1
  • DOI: 10.1038/ncomms2191

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

  • Rui, Wang; Shaofeng, Wang; Xiaozhi, Wu
  • Journal of Applied Physics, Vol. 116, Issue 2
  • DOI: 10.1063/1.4887353

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

  • Wrasse, Ernesto O.; Schmidt, Tome M.
  • Nano Letters, Vol. 14, Issue 10
  • DOI: 10.1021/nl502481f

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


Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

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

  • Tsai, Wei-Feng; Huang, Cheng-Yi; Chang, Tay-Rong
  • Nature Communications, Vol. 4, Article No. 1500
  • DOI: 10.1038/ncomms2525

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

  • Chuang, Feng-Chuan; Yao, Liang-Zi; Huang, Zhi-Quan
  • Nano Letters, Vol. 14, Issue 5
  • DOI: 10.1021/nl500206u

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

  • Zeljkovic, Ilija; Okada, Yoshinori; Huang, Cheng-Yi
  • Nature Physics, Vol. 10, Issue 8
  • DOI: 10.1038/nphys3012

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


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

  • Tanaka, Y.; Ren, Zhi; Sato, T.
  • Nature Physics, Vol. 8, Issue 11
  • DOI: 10.1038/nphys2442

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

  • Guo, Hua; Yan, Chen-Hui; Liu, Jun-Wei
  • APL Materials, Vol. 2, Issue 5
  • DOI: 10.1063/1.4876637

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

  • Garcia, Joelson C.; de Lima, Denille B.; Assali, Lucy V. C.
  • The Journal of Physical Chemistry C, Vol. 115, Issue 27
  • DOI: 10.1021/jp203657w

Inhomogeneous Electron Gas
journal, November 1964


Topological Insulator Materials
journal, October 2013

  • Ando, Yoichi
  • Journal of the Physical Society of Japan, Vol. 82, Issue 10, Article No. 102001
  • DOI: 10.7566/JPSJ.82.102001

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

  • Dziawa, P.; Kowalski, B. J.; Dybko, K.
  • Nature Materials, Vol. 11, Issue 12
  • DOI: 10.1038/nmat3449

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

  • Yao, Liang-Zi; Crisostomo, Christian P.; Yeh, Chun-Chen
  • Scientific Reports, Vol. 5, Issue 1
  • DOI: 10.1038/srep15463

Ab initiomolecular dynamics for liquid metals
journal, January 1993


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

  • Hsieh, Timothy H.; Lin, Hsin; Liu, Junwei
  • Nature Communications, Vol. 3, Article No. 982
  • DOI: 10.1038/ncomms1969

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

  • Fukui, Takahiro; Hatsugai, Yasuhiro
  • Journal of the Physical Society of Japan, Vol. 76, Issue 5
  • DOI: 10.1143/JPSJ.76.053702

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

  • Song, Zhigang; Liu, Cheng-Cheng; Yang, Jinbo
  • NPG Asia Materials, Vol. 6, Issue 12
  • DOI: 10.1038/am.2014.113

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

  • Zhang, Chang-wen; Yan, Shi-shen
  • The Journal of Physical Chemistry C, Vol. 116, Issue 6
  • DOI: 10.1021/jp2104177

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

  • Chuang, Feng-Chuan; Hsu, Chia-Hsiu; Chen, Chia-Yu
  • Applied Physics Letters, Vol. 102, Issue 2
  • DOI: 10.1063/1.4776734

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