Tetragonal bismuth bilayer: A stable and robust quantum spin hall insulator

Kou, Liangzhi; Tan, Xin; Ma, Yandong; Tahini, Hassan; Zhou, Liujiang; Sun, Ziqi; Aijun, Du; Chen, Changfeng; Smith, Sean C.

doi:10.1088/2053-1583/2/4/045010

Title: Tetragonal bismuth bilayer: A stable and robust quantum spin hall insulator

Journal Article · Mon Nov 23 00:00:00 EST 2015 · 2D Materials

DOI:https://doi.org/10.1088/2053-1583/2/4/045010· OSTI ID:1332448

Kou, Liangzhi ^[1]; Tan, Xin ^[2]; Ma, Yandong ^[3]; Tahini, Hassan ^[2]; Zhou, Liujiang ^[4]; Sun, Ziqi ^[5]; Aijun, Du ^[5]; Chen, Changfeng ^[6]; Smith, Sean C. ^[2]

Queensland Univ. of Technology, Brisbane (Australia); Univ. of New South Wales, Sydney, NSW (Australia)
Univ. of New South Wales, Sydney, NSW (Australia)
Jacobs Univ. Bremen, Bremen (Germany)
Univ. of Bremen, Bremen (Germany)
Queensland Univ. of Technology, Brisbane (Australia)
Univ. of Nevada, Las Vegas, NV (United States)

In this study, topological insulators (TIs) exhibit novel physics with great promise for new devices, but considerable challenges remain to identify TIs with high structural stability and large nontrivial band gap suitable for practical applications. Here we predict by first-principles calculations a two-dimensional (2D) TI, also known as a quantum spin Hall (QSH) insulator, in a tetragonal bismuth bilayer (TB-Bi) structure that is dynamically and thermally stable based on phonon calculations and finite-temperature molecular dynamics simulations. Density functional theory and tight-binding calculations reveal a band inversion among the Bi-p orbits driven by the strong intrinsic spin–orbit coupling, producing a large nontrivial band gap, which can be effectively tuned by moderate strains. The helical gapless edge states exhibit a linear dispersion with a high Fermi velocity comparable to that of graphene, and the QSH phase remains robust on a NaCl substrate. These remarkable properties place TB-Bi among the most promising 2D TIs for high-speed spintronic devices, and the present results provide insights into the intriguing QSH phenomenon in this new Bi structure and offer guidance for its implementation in potential applications.

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Research Organization:: Univ. of Nevada, Las Vegas, NV (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0001982

OSTI ID:: 1332448

Journal Information:: 2D Materials, Vol. 2, Issue 4; ISSN 2053-1583

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 27 works

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References (47)

Robust Two-Dimensional Topological Insulators in Methyl-Functionalized Bismuth, Antimony, and Lead Bilayer Films Ma, Yandong; Dai, Ying; Kou, Liangzhi Nano Letters, Vol. 15, Issue 2 https://doi.org/10.1021/nl504037u	journal	January 2015
Colloquium: Topological insulators Hasan, M. Z.; Kane, C. L. Reviews of Modern Physics, Vol. 82, Issue 4, p. 3045-3067 https://doi.org/10.1103/RevModPhys.82.3045	journal	November 2010
Topological insulators and superconductors Qi, Xiao-Liang; Zhang, Shou-Cheng Reviews of Modern Physics, Vol. 83, Issue 4 https://doi.org/10.1103/RevModPhys.83.1057	journal	October 2011
Quantum Spin Hall Effect in Graphene Kane, C. L.; Mele, E. J. Physical Review Letters, Vol. 95, Issue 22 https://doi.org/10.1103/PhysRevLett.95.226801	journal	November 2005
Quantum Spin Hall Effect and Topological Phase Transition in HgTe Quantum Wells Bernevig, B. A.; Hughes, T. L.; Zhang, S.-C. Science, Vol. 314, Issue 5806, p. 1757-1761 https://doi.org/10.1126/science.1133734	journal	December 2006
Spin-orbit gap of graphene: First-principles calculations Yao, Yugui; Ye, Fei; Qi, Xiao-Liang Physical Review B, Vol. 75, Issue 4 https://doi.org/10.1103/PhysRevB.75.041401	journal	January 2007
Engineering a Robust Quantum Spin Hall State in Graphene via Adatom Deposition Weeks, Conan; Hu, Jun; Alicea, Jason Physical Review X, Vol. 1, Issue 2 https://doi.org/10.1103/PhysRevX.1.021001	journal	October 2011
Proximity enhanced quantum spin Hall state in graphene Kou, Liangzhi; Hu, Feiming; Yan, Binghai Carbon, Vol. 87 https://doi.org/10.1016/j.carbon.2015.02.057	journal	June 2015
Robust 2D Topological Insulators in van der Waals Heterostructures Kou, Liangzhi; Wu, Shu-Chun; Felser, Claudia ACS Nano, Vol. 8, Issue 10 https://doi.org/10.1021/nn503789v	journal	September 2014
Graphene-Based Topological Insulator with an Intrinsic Bulk Band Gap above Room Temperature Kou, Liangzhi; Yan, Binghai; Hu, Feiming Nano Letters, Vol. 13, Issue 12 https://doi.org/10.1021/nl4037214	journal	November 2013
Quantum spin Hall states in graphene interacting with WS ₂ or WSe ₂ Kaloni, T. P.; Kou, L.; Frauenheim, T. Applied Physics Letters, Vol. 105, Issue 23 https://doi.org/10.1063/1.4903895	journal	December 2014
Large-Gap Quantum Spin Hall Insulators in Tin Films Xu, Yong; Yan, Binghai; Zhang, Hai-Jun Physical Review Letters, Vol. 111, Issue 13 https://doi.org/10.1103/PhysRevLett.111.136804	journal	September 2013
Quantum Spin Hall Effect in Silicene and Two-Dimensional Germanium Liu, Cheng-Cheng; Feng, Wanxiang; Yao, Yugui Physical Review Letters, Vol. 107, Issue 7 https://doi.org/10.1103/PhysRevLett.107.076802	journal	August 2011
Quantum Spin Hall Insulator State in HgTe Quantum Wells Konig, M.; Wiedmann, S.; Brune, C. Science, Vol. 318, Issue 5851, p. 766-770 https://doi.org/10.1126/science.1148047	journal	November 2007
Evidence for Helical Edge Modes in Inverted $InAs / GaSb$ Quantum Wells Knez, Ivan; Du, Rui-Rui; Sullivan, Gerard Physical Review Letters, Vol. 107, Issue 13 https://doi.org/10.1103/PhysRevLett.107.136603	journal	September 2011
Topological insulators in Bi₂Se₃, Bi₂Te₃ and Sb₂Te₃ with a single Dirac cone on the surface Zhang, Haijun; Liu, Chao-Xing; Qi, Xiao-Liang Nature Physics, Vol. 5, Issue 6, p. 438-442 https://doi.org/10.1038/nphys1270	journal	May 2009
A large-energy-gap oxide topological insulator based on the superconductor BaBiO3 Yan, Binghai; Jansen, Martin; Felser, Claudia Nature Physics, Vol. 9, Issue 11 https://doi.org/10.1038/nphys2762	journal	September 2013
Emergence of non-centrosymmetric topological insulating phase in BiTeI under pressure Bahramy, M. S.; Yang, B. -J.; Arita, R. Nature Communications, Vol. 3, Issue 1 https://doi.org/10.1038/ncomms1679	journal	January 2012
Robustness of two-dimensional topological insulator states in bilayer bismuth against strain and electrical field Chen, Li; Wang, Z. F.; Liu, Feng Physical Review B, Vol. 87, Issue 23 https://doi.org/10.1103/PhysRevB.87.235420	journal	June 2013
Spatial and Energy Distribution of Topological Edge States in Single Bi(111) Bilayer Yang, Fang; Miao, Lin; Wang, Z. F. Physical Review Letters, Vol. 109, Issue 1 https://doi.org/10.1103/PhysRevLett.109.016801	journal	July 2012
Stable Nontrivial $Z_{2}$ Topology in Ultrathin Bi (111) Films: A First-Principles Study Liu, Zheng; Liu, Chao-Xing; Wu, Yong-Shi Physical Review Letters, Vol. 107, Issue 13 https://doi.org/10.1103/PhysRevLett.107.136805	journal	September 2011
Prediction of Large-Gap Two-Dimensional Topological Insulators Consisting of Bilayers of Group III Elements with Bi Chuang, Feng-Chuan; Yao, Liang-Zi; Huang, Zhi-Quan Nano Letters, Vol. 14, Issue 5 https://doi.org/10.1021/nl500206u	journal	April 2014
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 Song, Zhigang; Liu, Cheng-Cheng; Yang, Jinbo NPG Asia Materials, Vol. 6, Issue 12 https://doi.org/10.1038/am.2014.113	journal	December 2014
Large-Gap Quantum Spin Hall Insulator in Single Layer Bismuth Monobromide Bi ₄ Br ₄ Zhou, Jin-Jian; Feng, Wanxiang; Liu, Cheng-Cheng Nano Letters, Vol. 14, Issue 8 https://doi.org/10.1021/nl501907g	journal	July 2014
One-dimensional topological edge states of bismuth bilayers Drozdov, Ilya K.; Alexandradinata, A.; Jeon, Sangjun Nature Physics, Vol. 10, Issue 9 https://doi.org/10.1038/nphys3048	journal	August 2014
Two-dimensional carbon allotropes from graphene to graphyne Lu, Haigang; Li, Si-Dian Journal of Materials Chemistry C, Vol. 1, Issue 23 https://doi.org/10.1039/c3tc30302k	journal	January 2013
Graphenylene, a unique two-dimensional carbon network with nondelocalized cyclohexatriene units Song, Qi; Wang, Bing; Deng, Ke J. Mater. Chem. C, Vol. 1, Issue 1 https://doi.org/10.1039/C2TC00006G	journal	January 2013
Structural and Electronic Properties of $T$ Graphene: A Two-Dimensional Carbon Allotrope with Tetrarings Liu, Yu; Wang, Gang; Huang, Qingsong Physical Review Letters, Vol. 108, Issue 22 https://doi.org/10.1103/PhysRevLett.108.225505	journal	May 2012
Electronics and optoelectronics of two-dimensional transition metal dichalcogenides Wang, Qing Hua; Kalantar-Zadeh, Kourosh; Kis, Andras Nature Nanotechnology, Vol. 7, Issue 11, p. 699-712 https://doi.org/10.1038/nnano.2012.193	journal	November 2012
Quantum spin Hall effect in two-dimensional transition-metal dichalcogenide haeckelites Nie, S. M.; Song, Zhida; Weng, Hongming Physical Review B, Vol. 91, Issue 23 https://doi.org/10.1103/PhysRevB.91.235434	journal	June 2015
Graphene-like Dirac states and quantum spin Hall insulators in square-octagonal $M X_{2}$ ( $M = Mo$ , W; $X = S$ , Se, Te) isomers Sun, Yan; Felser, Claudia; Yan, Binghai Physical Review B, Vol. 92, Issue 16 https://doi.org/10.1103/PhysRevB.92.165421	journal	October 2015
Quantum spin Hall effect and topological phase transition in two-dimensional square transition-metal dichalcogenides Ma, Yandong; Kou, Liangzhi; Li, Xiao Physical Review B, Vol. 92, Issue 8 https://doi.org/10.1103/PhysRevB.92.085427	journal	August 2015
Quantum spin Hall effect in two-dimensional transition metal dichalcogenides Qian, X.; Liu, J.; Fu, L. Science, Vol. 346, Issue 6215 https://doi.org/10.1126/science.1256815	journal	November 2014
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory Gonze, Xavier; Lee, Changyol Physical Review B, Vol. 55, Issue 16 https://doi.org/10.1103/PhysRevB.55.10355	journal	April 1997
First-principles calculations of the ferroelastic transition between rutile-type and ${CaCl}_{2}$ -type ${SiO}_{2}$ at high pressures Togo, Atsushi; Oba, Fumiyasu; Tanaka, Isao Physical Review B, Vol. 78, Issue 13 https://doi.org/10.1103/PhysRevB.78.134106	journal	October 2008
A Semi-empirical tight-binding theory of the electronic structure of semiconductors† Vogl, P.; Hjalmarson, Harold P.; Dow, John D. Journal of Physics and Chemistry of Solids, Vol. 44, Issue 5 https://doi.org/10.1016/0022-3697(83)90064-1	journal	January 1983
Giant Topological Nontrivial Band Gaps in Chloridized Gallium Bismuthide Li, Linyang; Zhang, Xiaoming; Chen, Xin Nano Letters, Vol. 15, Issue 2 https://doi.org/10.1021/nl504493d	journal	January 2015
Structures, Energetics, and Electronic Properties of Multifarious Stacking Patterns for High-Buckled and Low-Buckled Silicene on the MoS ₂ Substrate Li, Linyang; Zhao, Mingwen The Journal of Physical Chemistry C, Vol. 118, Issue 33 https://doi.org/10.1021/jp5043359	journal	August 2014
Driving a GaAs film to a large-gap topological insulator by tensile strain Zhao, Mingwen; Chen, Xin; Li, Linyang Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep08441	journal	February 2015
Low-energy effective Hamiltonian for giant-gap quantum spin Hall insulators in honeycomb $X$ -hydride/halide $(X = N - Bi)$ monolayers Liu, Cheng-Cheng; Guan, Shan; Song, Zhigang Physical Review B, Vol. 90, Issue 8 https://doi.org/10.1103/PhysRevB.90.085431	journal	August 2014
Room Temperature Quantum Spin Hall Insulators with a Buckled Square Lattice Luo, Wei; Xiang, Hongjun Nano Letters, Vol. 15, Issue 5 https://doi.org/10.1021/acs.nanolett.5b00418	journal	April 2015
Tunable topological electronic structures in Sb(111) bilayers: A first-principles study Chuang, Feng-Chuan; Hsu, Chia-Hsiu; Chen, Chia-Yu Applied Physics Letters, Vol. 102, Issue 2 https://doi.org/10.1063/1.4776734	journal	January 2013
Dumbbell stanane: a large-gap quantum spin hall insulator Chen, Xin; Li, Linyang; Zhao, Mingwen Physical Chemistry Chemical Physics, Vol. 17, Issue 25 https://doi.org/10.1039/C5CP00046G	journal	January 2015
Epitaxial growth of large-gap quantum spin Hall insulator on semiconductor surface Zhou, Miao; Ming, Wenmei; Liu, Zheng Proceedings of the National Academy of Sciences, Vol. 111, Issue 40 https://doi.org/10.1073/pnas.1409701111	journal	September 2014
Phosphorene: Fabrication, Properties, and Applications Kou, Liangzhi; Chen, Changfeng; Smith, Sean C. The Journal of Physical Chemistry Letters, Vol. 6, Issue 14 https://doi.org/10.1021/acs.jpclett.5b01094	journal	July 2015

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Title: Tetragonal bismuth bilayer: A stable and robust quantum spin hall insulator

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