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

Crisostomo, Christian P.; Yao, Liang-Zi; Huang, Zhi-Quan; Hsu, Chia-Hsiu; Chuang, Feng-Chuan; Lin, Hsin; Albao, Marvin A.; Bansil, Arun

doi:10.1021/acs.nanolett.5b02293

Title: 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

DOI:https://doi.org/10.1021/acs.nanolett.5b02293· OSTI ID:1371091

Crisostomo, Christian P. ^[1]; Yao, Liang-Zi ^[1]; Huang, Zhi-Quan ^[1]; Hsu, Chia-Hsiu ^[1]; Chuang, Feng-Chuan ^[1]; Lin, Hsin ^[2]; Albao, Marvin A. ^[3]; Bansil, Arun ^[4]

National Sun Yat-sen Univ. (Taiwan)
National Univ. of Singapore (Singapore)
Univ. of The Philippines Los Baños, Laguna, (Philippines)
Northeastern Univ., Boston, MA (United States)

A large gap two-dimensional (2D) topological insulator (TI), also known as a quantum spin Hall (QSH) insulator, is highly desirable for low-power-consuming electronic devices owing to its spin-polarized backscattering-free edge conducting channels. Although many freestanding films have been predicted to harbor the QSH phase, band topology of a film can be modified substantially when it is placed or grown on a substrate, making the materials realization of a 2D TI challenging. In this work we report a first-principles study of possible QSH phases in 75 binary combinations of group III (B, Al, Ga, In, and Tl) and group V (N, P, As, Sb, and Bi) elements in the 2D buckled honeycomb structure, including hydrogenation on one or both sides of the films to simulate substrate effects. A total of six compounds (GaBi, InBi, TlBi, TlAs, TlSb, and TlN) are identified to be nontrivial in unhydrogenated case; whereas for hydrogenated case, only four (GaBi, InBi, TlBi, and TlSb) remains nontrivial. The band gap is found to be as large as 855 meV for the hydrogenated TlBi film, making this class of III–V materials suitable for room temperature applications. TlBi remains topologically nontrivial with a large band gap at various hydrogen coverages, suggesting the robustness of its band topology against bonding effects of substrates.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM)

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

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

OSTI ID:: 1371091

Journal Information:: Nano Letters, Vol. 15, Issue 10; Related Information: CCDM partners with Temple University (lead); Brookhaven National Laboratory; Drexel University; Duke University; North Carolina State University; Northeastern University; Princeton University; Rice University; University of Pennsylvania; ISSN 1530-6984

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 93 works

Citation information provided by
Web of Science

References (41)

$Z_{2}$ Topological Order and the Quantum Spin Hall Effect Kane, C. L.; Mele, E. J. Physical Review Letters, Vol. 95, Issue 14, Article No. 146802 https://doi.org/10.1103/PhysRevLett.95.146802	journal	September 2005
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 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
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
Nonlocal Transport in the Quantum Spin Hall State Roth, A.; Brune, C.; Buhmann, H. Science, Vol. 325, Issue 5938 https://doi.org/10.1126/science.1174736	journal	July 2009
Quantum Spin Hall Effect in Inverted Type-II Semiconductors Liu, Chaoxing; Hughes, Taylor L.; Qi, Xiao-Liang Physical Review Letters, Vol. 100, Issue 23 https://doi.org/10.1103/PhysRevLett.100.236601	journal	June 2008
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
The electronic properties of graphene Castro Neto, A. H.; Guinea, F.; Peres, N. M. R. Reviews of Modern Physics, Vol. 81, Issue 1, p. 109-162 https://doi.org/10.1103/RevModPhys.81.109	journal	January 2009
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
Gated silicene as a tunable source of nearly 100% spin-polarized electrons Tsai, Wei-Feng; Huang, Cheng-Yi; Chang, Tay-Rong Nature Communications, Vol. 4, Article No. 1500 https://doi.org/10.1038/ncomms2525	journal	February 2013
Low-energy effective Hamiltonian involving spin-orbit coupling in silicene and two-dimensional germanium and tin Liu, Cheng-Cheng; Jiang, Hua; Yao, Yugui Physical Review B, Vol. 84, Issue 19 https://doi.org/10.1103/PhysRevB.84.195430	journal	November 2011
Localized edge states in two-dimensional topological insulators: Ultrathin Bi films Wada, M.; Murakami, S.; Freimuth, F. Physical Review B, Vol. 83, Issue 12 https://doi.org/10.1103/PhysRevB.83.121310	journal	March 2011
Nontrivial topological electronic structures in a single Bi(111) bilayer on different substrates: A first-principles study Huang, Zhi-Quan; Chuang, Feng-Chuan; Hsu, Chia-Hsiu Physical Review B, Vol. 88, Issue 16 https://doi.org/10.1103/PhysRevB.88.165301	journal	October 2013
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
Strain driven topological phase transitions in atomically thin films of group IV and V elements in the honeycomb structures Huang, Zhi-Quan; Hsu, Chia-Hsiu; Chuang, Feng-Chuan New Journal of Physics, Vol. 16, Issue 10 https://doi.org/10.1088/1367-2630/16/10/105018	journal	October 2014
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
Topological and electronic transitions in a Sb(111) nanofilm: The interplay between quantum confinement and surface effect Zhang, PengFei; Liu, Zheng; Duan, Wenhui Physical Review B, Vol. 85, Issue 20 https://doi.org/10.1103/PhysRevB.85.201410	journal	May 2012
Graphane: A two-dimensional hydrocarbon Sofo, Jorge O.; Chaudhari, Ajay S.; Barber, Greg D. Physical Review B, Vol. 75, Issue 15 https://doi.org/10.1103/PhysRevB.75.153401	journal	April 2007
First-Principles Study of Ferromagnetism in Two-Dimensional Silicene with Hydrogenation Zhang, Chang-wen; Yan, Shi-shen The Journal of Physical Chemistry C, Vol. 116, Issue 6 https://doi.org/10.1021/jp2104177	journal	February 2012
The formation and electronic properties of hydrogenated bilayer silicene from first-principles Rui, Wang; Shaofeng, Wang; Xiaozhi, Wu Journal of Applied Physics, Vol. 116, Issue 2 https://doi.org/10.1063/1.4887353	journal	July 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
Hydrogenated ultra-thin tin films predicted as two-dimensional topological insulators Chou, Bo-Hung; Huang, Zhi-Quan; Hsu, Chia-Hsiu New Journal of Physics, Vol. 16, Issue 11 https://doi.org/10.1088/1367-2630/16/11/115008	journal	November 2014
The nontrivial electronic structure of Bi/Sb honeycombs on SiC(0001) Hsu, Chia-Hsiu; Huang, Zhi-Quan; Chuang, Feng-Chuan New Journal of Physics, Vol. 17, Issue 2 https://doi.org/10.1088/1367-2630/17/2/025005	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
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
Control of Graphene's Properties by Reversible Hydrogenation: Evidence for Graphane Elias, D. C.; Nair, R. R.; Mohiuddin, T. M. G. Science, Vol. 323, Issue 5914 https://doi.org/10.1126/science.1167130	journal	January 2009
Group IV Graphene- and Graphane-Like Nanosheets Garcia, Joelson C.; de Lima, Denille B.; Assali, Lucy V. C. The Journal of Physical Chemistry C, Vol. 115, Issue 27 https://doi.org/10.1021/jp203657w	journal	June 2011
Computational discovery of single-layer III-V materials Zhuang, Houlong L.; Singh, Arunima K.; Hennig, Richard G. Physical Review B, Vol. 87, Issue 16 https://doi.org/10.1103/PhysRevB.87.165415	journal	April 2013
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
Topological Insulators in Three Dimensions Fu, Liang; Kane, C. L.; Mele, E. J. Physical Review Letters, Vol. 98, Issue 10, Article No. 106803 https://doi.org/10.1103/PhysRevLett.98.106803	journal	March 2007
Topological field theory of time-reversal invariant insulators Qi, Xiao-Liang; Hughes, Taylor L.; Zhang, Shou-Cheng Physical Review B, Vol. 78, Issue 19, Article No. 195424 https://doi.org/10.1103/PhysRevB.78.195424	journal	November 2008
Probing Neutral Majorana Fermion Edge Modes with Charge Transport Fu, Liang; Kane, C. L. Physical Review Letters, Vol. 102, Issue 21 https://doi.org/10.1103/PhysRevLett.102.216403	journal	May 2009
Structural and electronic properties of III-V bismuth compounds Ferhat, M.; Zaoui, A. Physical Review B, Vol. 73, Issue 11 https://doi.org/10.1103/PhysRevB.73.115107	journal	March 2006
Growth Parameters for Thin Film InBi Grown by Molecular Beam Epitaxy Keen, B.; Makin, R.; Stampe, P. A. Journal of Electronic Materials, Vol. 43, Issue 4 https://doi.org/10.1007/s11664-014-3006-8	journal	January 2014
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
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
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
Tunable topological electronic structure of silicene on a semiconducting Bi/Si(111)- $\sqrt{3} \times \sqrt{3}$ substrate Huang, Zhi-Quan; Chou, Bo-Hung; Hsu, Chia-Hsiu Physical Review B, Vol. 90, Issue 24 https://doi.org/10.1103/PhysRevB.90.245433	journal	December 2014
Topological insulators with inversion symmetry Fu, Liang; Kane, C. L. Physical Review B, Vol. 76, Issue 4 https://doi.org/10.1103/PhysRevB.76.045302	journal	July 2007
Structural and electronic properties of hydrogen adsorptions on BC ₃ sheet and graphene: a comparative study Chuang, Feng-Chuan; Huang, Zhi-Quan; Lin, Wen-Huan Nanotechnology, Vol. 22, Issue 13 https://doi.org/10.1088/0957-4484/22/13/135703	journal	February 2011
Influence of the exchange screening parameter on the performance of screened hybrid functionals Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F. The Journal of Chemical Physics, Vol. 125, Issue 22 https://doi.org/10.1063/1.2404663	journal	December 2006

Cited By (27)

Computational design of two-dimensional topological materials: Two-dimensional topological materials Wang, Z. F.; Jin, Kyung-Hwan; Liu, Feng Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 7, Issue 4 https://doi.org/10.1002/wcms.1304	journal	March 2017
Mixed topological semimetals driven by orbital complexity in two-dimensional ferromagnets Niu, Chengwang; Hanke, Jan-Philipp; Buhl, Patrick M. Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-10930-6	journal	July 2019
Controlling the Polarity of the Molecular Beam Epitaxy Grown In-Bi Atomic Film on the Si(111) Surface Lin, Cho-Ying; Hsu, Chia-Hsiu; Huang, Yu-Zhang Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-018-37051-2	journal	January 2019
Predicting two-dimensional topological phases in Janus materials by substitutional doping in transition metal dichalcogenide monolayers Maghirang, Aniceto B.; Huang, Zhi-Quan; Villaos, Rovi Angelo B. npj 2D Materials and Applications, Vol. 3, Issue 1 https://doi.org/10.1038/s41699-019-0118-2	journal	September 2019
Prediction of topological property in TlPBr ₂ monolayer with appreciable Rashba effect Yuan, Min; Ji, Wei-xiao; Ren, Miao-juan Physical Chemistry Chemical Physics, Vol. 20, Issue 6 https://doi.org/10.1039/c7cp07186h	journal	January 2018
Topologically nontrivial phase and tunable Rashba effect in half-oxidized bismuthene Liu, Ming-Yang; Chen, Qing-Yuan; Cao, Chao Physical Chemistry Chemical Physics, Vol. 21, Issue 6 https://doi.org/10.1039/c8cp06391e	journal	January 2019
Oxygen-functionalized TlTe buckled honeycomb from first-principles study Lu, Qing; Wen, Yi-Ming; Zeng, Zhao-Yi Physical Chemistry Chemical Physics, Vol. 21, Issue 10 https://doi.org/10.1039/c8cp07246a	journal	January 2019
Prediction of high-temperature Chern insulator with half-metallic edge states in asymmetry-functionalized stanene Zhang, Meng-han; Zhang, Chang-wen; Wang, Pei-ji Nanoscale, Vol. 10, Issue 43 https://doi.org/10.1039/c8nr07503d	journal	January 2018
Structural and electronic properties of hydrogenated GaBi and InBi honeycomb monolayers with point defects Zhang, Yunzhen; Ye, Han; Yu, Zhongyuan RSC Advances, Vol. 8, Issue 13 https://doi.org/10.1039/c8ra00369f	journal	January 2018
Thickness of elemental and binary single atomic monolayers Hess, Peter Nanoscale Horizons, Vol. 5, Issue 3 https://doi.org/10.1039/c9nh00658c	journal	January 2020
Robust large gap quantum spin Hall insulators in methyl and ethynyl functionalized TlSb buckled honeycombs Lu, Qing; Ran, Ran; Cheng, Yan Journal of Applied Physics, Vol. 124, Issue 3 https://doi.org/10.1063/1.5033999	journal	July 2018
Prediction of two-dimensional organic topological insulator in metal-DCB lattices Hsu, Chia-Hsiu; Huang, Zhi-Quan; Macam, Gennevieve M. Applied Physics Letters, Vol. 113, Issue 23 https://doi.org/10.1063/1.5064610	journal	December 2018
Magnetotransport and superconductivity in InBi films grown on Si(111) by molecular beam epitaxy Dang, Phillip; Rouvimov, Sergei; Xing, Huili Grace Journal of Applied Physics, Vol. 126, Issue 10 https://doi.org/10.1063/1.5109542	journal	September 2019
2D O-PTl monolayer: a robust large bandgap topological insulator Xue, Wenming; Li, Jin; Peng, Xiangyang Journal of Physics D: Applied Physics, Vol. 53, Issue 2 https://doi.org/10.1088/1361-6463/ab4b88	journal	October 2019
Electronic properties of the two-dimensional (Tl, Rb)/Si(1 1 1)$\boldsymbol{\sqrt3 \times \sqrt3}$ compound having a honeycomb-like structure Bondarenko, L. V.; Tupchaya, A. Y.; Gruznev, D. V. Journal of Physics: Condensed Matter, Vol. 30, Issue 41 https://doi.org/10.1088/1361-648x/aadebb	journal	September 2018
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
High throughput screening for two-dimensional topological insulators Li, Xinru; Zhang, Zeying; Yao, Yugui 2D Materials, Vol. 5, Issue 4 https://doi.org/10.1088/2053-1583/aadb1e	journal	September 2018
Prediction of two-dimensional topological insulator by forming a surface alloy on Au/Si(111) substrate Chuang, Feng-Chuan; Hsu, Chia-Hsiu; Chou, Hsin-Lei Physical Review B, Vol. 93, Issue 3 https://doi.org/10.1103/physrevb.93.035429	journal	January 2016
Robust dual topological character with spin-valley polarization in a monolayer of the Dirac semimetal ${Na}_{3} Bi$ Niu, Chengwang; Buhl, Patrick M.; Bihlmayer, Gustav Physical Review B, Vol. 95, Issue 7 https://doi.org/10.1103/physrevb.95.075404	journal	February 2017
The Fluorescent Quenching Mechanism of N and S Co-Doped Graphene Quantum Dots with Fe3+ and Hg2+ Ions and Their Application as a Novel Fluorescent Sensor Yang, Yue; Zou, Tong; Wang, Zhezhe Nanomaterials, Vol. 9, Issue 5 https://doi.org/10.3390/nano9050738	journal	May 2019
Is It Possible To Prepare and Stabilize Triple-Bonded Thallium≡Antimony Molecules Using Substituents? Lu, Jia-Syun; Yang, Ming-Chung; Su, Ming-Der ACS Omega, Vol. 3, Issue 8 https://doi.org/10.1021/acsomega.8b00643	journal	August 2018
Quantum spin Hall phase in 2D trigonal lattice Wang, Z. F.; Jin, Kyung-Hwan; Liu, Feng Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms12746	journal	September 2016
Strain induced band inversion and topological phase transition in methyl-decorated stanene film Wang, Dongchao; Chen, Li; Liu, Hongmei Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/s41598-017-17336-8	journal	December 2017
Prediction of Quantum Anomalous Hall Insulator in half-fluorinated GaBi Honeycomb Chen, Sung-Ping; Huang, Zhi-Quan; Crisostomo, Christian P. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep31317	journal	August 2016
Large gap Quantum Spin Hall Insulators of Hexagonal III-Bi monolayer Liu, Qunqun; Dai, Ying; Ma, Yandong Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep34861	journal	October 2016
Robust Room-Temperature Quantum Spin Hall Effect in Methyl-functionalized InBi honeycomb film Li, Sheng-shi; Ji, Wei-xiao; Zhang, Chang-wen arXiv https://doi.org/10.48550/arxiv.1602.03959	text	January 2016
Mixed topological semimetals driven by orbital complexity in two-dimensional ferromagnets Niu, Chengwang; Hanke, Jan-Philipp; Buhl, Patrick M. arXiv https://doi.org/10.48550/arxiv.1805.02549	text	January 2018

Similar Records

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

Journal Article · Thu Nov 05 00:00:00 EST 2015 · Scientific Reports · OSTI ID:1371091

Yao, Liang-Zi; Crisostomo, Christian P.; Yeh, Chun-Chen; +6 more

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 · OSTI ID:1371091

Crisostomo, Christian P.; Huang, Zhi -Quan; Hsu, Chia -Hsiu; +3 more

Quantum anomalous Hall insulator phases in Fe-doped GaBi honeycomb

Journal Article · Sun Jul 26 00:00:00 EDT 2020 · Chinese Journal of Physics · OSTI ID:1371091

Huang, Zhi-Quan; Hsu, Chia-Hsiu; Crisostomo, Christian P.; +5 more

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
2D topological insulators
topological phase transition
quantum spin Hall effect
III−V semiconductor thin films
electronic structures
first-principles calculations

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

Citation Formats

References (41)

Cited By (27)

Similar Records

Related Subjects