Chemically induced large-gap quantum anomalous Hall insulator states in III-Bi honeycombs

Crisostomo, Christian P.; Huang, Zhi -Quan; Hsu, Chia -Hsiu; Chuang, Feng -Chuan; Lin, Hsin; Bansil, Arun

doi:10.1038/s41524-017-0044-9

Title: Chemically induced large-gap quantum anomalous Hall insulator states in III-Bi honeycombs

Journal Article · Tue Sep 26 00:00:00 EDT 2017 · npj Computational Materials

DOI:https://doi.org/10.1038/s41524-017-0044-9· OSTI ID:1466811

Crisostomo, Christian P. ^[1]; Huang, Zhi -Quan ^[1]; Hsu, Chia -Hsiu ^[1];

^[2]; Lin, Hsin ^[3]; Bansil, Arun ^[4]

National Sun Yat-Sen Univ., Kaohsiung (Taiwan). Dept. of Physics
National Sun Yat-Sen Univ., Kaohsiung (Taiwan). Dept. of Physics and Multidisciplinary and Data Science Research Center
National Univ. of Singapore (Singapore). Centre for Advanced 2D Materials and Graphene Research Centre and Dept. of Physics
Northeastern Univ., Boston, MA (United States). Dept. of Physics

The search for novel materials with new functionalities and applications potential is continuing to intensify. Quantum anomalous Hall (QAH) effect was recently realized in magnetic topological insulators (TIs) but only at extremely low temperatures. Here, based on our first-principles electronic structure calculations, we predict that chemically functionalized III-Bi honeycombs can support large-gap QAH insulating phases. Specifically, we show that functionalized AlBi and TlBi films harbor QAH insulator phases. GaBi and InBi are identified as semimetals with non-zero Chern number. Remarkably, TlBi exhibits a robust QAH phase with a band gap as large as 466 meV in a buckled honeycomb structure functionalized on one side. Furthermore, the electronic spectrum of a functionalized TlBi nanoribbon with zigzag edge is shown to possess only one chiral edge band crossing the Fermi level within the band gap. Finally, our results suggest that III-Bi honeycombs would provide a new platform for developing potential spintronics applications based on the QAH effect.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Northeastern Univ., Boston, MA (United States); Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM); Energy Frontier Research Centers (EFRC) (United States). Center for Complex Materials from First Principles (CCM); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States) National Energy Research Scientific Computing Center

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: FG02-07ER46352; AC02-05CH11231; SC0012575

OSTI ID:: 1466811

Alternate ID(s):: OSTI ID: 1490211

Journal Information:: npj Computational Materials, Vol. 3, Issue 1; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 14 works

Citation information provided by
Web of Science

References (31)

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
High-precision realization of robust quantum anomalous Hall state in a hard ferromagnetic topological insulator Chang, Cui-Zu; Zhao, Weiwei; Kim, Duk Y. Nature Materials, Vol. 14, Issue 5 https://doi.org/10.1038/nmat4204	journal	March 2015
Magnetic topological insulators and quantum anomalous hall effect Kou, Xufeng; Fan, Yabin; Lang, Murong Solid State Communications, Vol. 215-216 https://doi.org/10.1016/j.ssc.2014.10.022	journal	July 2015
Quantized Hall Conductance in a Two-Dimensional Periodic Potential Thouless, D. J.; Kohmoto, M.; Nightingale, M. P. Physical Review Letters, Vol. 49, Issue 6 https://doi.org/10.1103/PhysRevLett.49.405	journal	August 1982
Experimental Observation of the Quantum Anomalous Hall Effect in a Magnetic Topological Insulator Chang, C. -Z.; Zhang, J.; Feng, X. Science, Vol. 340, Issue 6129 https://doi.org/10.1126/science.1234414	journal	March 2013
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
wannier90: A tool for obtaining maximally-localised Wannier functions Mostofi, Arash A.; Yates, Jonathan R.; Lee, Young-Su Computer Physics Communications, Vol. 178, Issue 9 https://doi.org/10.1016/j.cpc.2007.11.016	journal	May 2008
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
Colloquium : Topological band theory Bansil, A.; Lin, Hsin; Das, Tanmoy Reviews of Modern Physics, Vol. 88, Issue 2 https://doi.org/10.1103/RevModPhys.88.021004	journal	June 2016
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
Quantum Spin-Quantum Anomalous Hall Insulators and Topological Transitions in Functionalized Sb(111) Monolayers Zhou, Tong; Zhang, Jiayong; Zhao, Bao Nano Letters, Vol. 15, Issue 8 https://doi.org/10.1021/acs.nanolett.5b01373	journal	July 2015
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
Thin Films of Magnetically Doped Topological Insulator with Carrier-Independent Long-Range Ferromagnetic Order Chang, Cui-Zu; Zhang, Jinsong; Liu, Minhao Advanced Materials, Vol. 25, Issue 7 https://doi.org/10.1002/adma.201203493	journal	January 2013
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Quantum anomalous Hall effect He, Ke; Wang, Yayu; Xue, Qi-Kun National Science Review, Vol. 1, Issue 1 https://doi.org/10.1093/nsr/nwt029	journal	December 2013
Room-temperature Magnetic Ordering in Functionalized Graphene Hong, Jeongmin; Bekyarova, Elena; Liang, Ping Scientific Reports, Vol. 2, Issue 1 https://doi.org/10.1038/srep00624	journal	September 2012
Synthesis of two-dimensional TlxBi1−x compounds and Archimedean encoding of their atomic structure Gruznev, Dimitry V.; Bondarenko, Leonid V.; Matetskiy, Andrey V. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep19446	journal	January 2016
Quantum anomalous Hall effect and related topological electronic states Weng, Hongming; Yu, Rui; Hu, Xiao Advances in Physics, Vol. 64, Issue 3 https://doi.org/10.1080/00018732.2015.1068524	journal	May 2015
Ground State of the Electron Gas by a Stochastic Method Ceperley, D. M.; Alder, B. J. Physical Review Letters, Vol. 45, Issue 7, p. 566-569 https://doi.org/10.1103/PhysRevLett.45.566	journal	August 1980
Robust Large Gap Two-Dimensional Topological Insulators in Hydrogenated III–V Buckled Honeycombs Crisostomo, Christian P.; Yao, Liang-Zi; Huang, Zhi-Quan Nano Letters, Vol. 15, Issue 10 https://doi.org/10.1021/acs.nanolett.5b02293	journal	September 2015
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
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
Topological invariant and the quantization of the Hall conductance Kohmoto, Mahito Annals of Physics, Vol. 160, Issue 2 https://doi.org/10.1016/0003-4916(85)90148-4	journal	April 1985
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Quantum Spin Hall Effect in Three Dimensional Materials: Lattice Computation of Z ₂ Topological Invariants and Its Application to Bi and Sb Fukui, Takahiro; Hatsugai, Yasuhiro Journal of the Physical Society of Japan, Vol. 76, Issue 5 https://doi.org/10.1143/JPSJ.76.053702	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 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
Precise Quantization of the Anomalous Hall Effect near Zero Magnetic Field Bestwick, A. J.; Fox, E. J.; Kou, Xufeng Physical Review Letters, Vol. 114, Issue 18 https://doi.org/10.1103/PhysRevLett.114.187201	journal	May 2015
Quantized Anomalous Hall Effect in Magnetic Topological Insulators Yu, R.; Zhang, W.; Zhang, H. -J. Science, Vol. 329, Issue 5987 https://doi.org/10.1126/science.1187485	journal	June 2010
Bismuth–indium two-dimensional compounds on Si(111) surface Denisov, N. V.; Alekseev, A. A.; Utas, O. A. Surface Science, Vol. 651 https://doi.org/10.1016/j.susc.2016.03.031	journal	September 2016
Anomalous Hall effect Nagaosa, Naoto; Sinova, Jairo; Onoda, Shigeki Reviews of Modern Physics, Vol. 82, Issue 2 https://doi.org/10.1103/RevModPhys.82.1539	journal	May 2010
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965

Cited By (4)

Honeycomb recipe Fleet, Luke Nature Physics, Vol. 13, Issue 11 https://doi.org/10.1038/nphys4319	journal	November 2017
Chern insulator with a nearly flat band in the metal-organic-framework-based Kagome lattice Baidya, Santu; Kang, Seungjin; Kim, Choong H. Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-019-50163-7	journal	September 2019
Topological phase transition and tunable electronic properties of hydrogenated bismuthene: from single-layer to double-layer Liu, Ming-Yang; Gong, Long; Chen, Qing-Yuan Journal of Physics: Condensed Matter, Vol. 32, Issue 3 https://doi.org/10.1088/1361-648x/ab4b1a	journal	October 2019
Prediction of Quantum Anomalous Hall Effect in MBi and MSb (M:Ti, Zr, and Hf) Honeycombs Huang, Zhi-Quan; Chen, Wei-Chih; Macam, Gennevieve M. Nanoscale Research Letters, Vol. 13, Issue 1 https://doi.org/10.1186/s11671-017-2424-y	journal	February 2018

Figures / Tables (8)

Similar Records

Robust Large Gap Two-Dimensional Topological Insulators in Hydrogenated III–V Buckled Honeycombs

Journal Article · Mon Sep 21 00:00:00 EDT 2015 · Nano Letters · OSTI ID:1466811

Crisostomo, Christian P.; Yao, Liang-Zi; Huang, Zhi-Quan; +5 more

Prediction of Quantum Anomalous Hall Insulator in half-fluorinated GaBi Honeycomb

Journal Article · Wed Aug 10 00:00:00 EDT 2016 · Scientific Reports · OSTI ID:1466811

Chen, Sung-Ping; Huang, Zhi-Quan; Crisostomo, Christian P.; +4 more

Quantum anomalous Hall insulator phase in asymmetrically functionalized germanene

Journal Article · Mon Oct 16 00:00:00 EDT 2017 · Physical Review B · OSTI ID:1466811

Hsu, Chia-Hsiu; Fang, Yimei; Wu, Shunqing; +8 more

Related Subjects

36 MATERIALS SCIENCE