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

Abstract

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.

Authors:
 [1];  [1];  [1]; ORCiD logo [2];  [3];  [4]
  1. National Sun Yat-Sen Univ., Kaohsiung (Taiwan). Dept. of Physics
  2. National Sun Yat-Sen Univ., Kaohsiung (Taiwan). Dept. of Physics and Multidisciplinary and Data Science Research Center
  3. National Univ. of Singapore (Singapore). Centre for Advanced 2D Materials and Graphene Research Centre and Dept. of Physics
  4. Northeastern Univ., Boston, MA (United States). Dept. of Physics
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); 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 Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1466811
Alternate Identifier(s):
OSTI ID: 1490211
Grant/Contract Number:  
FG02-07ER46352; AC02-05CH11231; SC0012575
Resource Type:
Accepted Manuscript
Journal Name:
npj Computational Materials
Additional Journal Information:
Journal Volume: 3; Journal Issue: 1; Journal ID: ISSN 2057-3960
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Crisostomo, Christian P., Huang, Zhi -Quan, Hsu, Chia -Hsiu, Chuang, Feng -Chuan, Lin, Hsin, and Bansil, Arun. Chemically induced large-gap quantum anomalous Hall insulator states in III-Bi honeycombs. United States: N. p., 2017. Web. doi:10.1038/s41524-017-0044-9.
Crisostomo, Christian P., Huang, Zhi -Quan, Hsu, Chia -Hsiu, Chuang, Feng -Chuan, Lin, Hsin, & Bansil, Arun. Chemically induced large-gap quantum anomalous Hall insulator states in III-Bi honeycombs. United States. doi:10.1038/s41524-017-0044-9.
Crisostomo, Christian P., Huang, Zhi -Quan, Hsu, Chia -Hsiu, Chuang, Feng -Chuan, Lin, Hsin, and Bansil, Arun. Tue . "Chemically induced large-gap quantum anomalous Hall insulator states in III-Bi honeycombs". United States. doi:10.1038/s41524-017-0044-9. https://www.osti.gov/servlets/purl/1466811.
@article{osti_1466811,
title = {Chemically induced large-gap quantum anomalous Hall insulator states in III-Bi honeycombs},
author = {Crisostomo, Christian P. and Huang, Zhi -Quan and Hsu, Chia -Hsiu and Chuang, Feng -Chuan and Lin, Hsin and Bansil, Arun},
abstractNote = {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.},
doi = {10.1038/s41524-017-0044-9},
journal = {npj Computational Materials},
number = 1,
volume = 3,
place = {United States},
year = {2017},
month = {9}
}

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Figures / Tables:

Fig. 1 Fig. 1: a Crystal structure of III-Bi honeycomb with N and H adsorbed, respectively, on III-element and Bi atoms (III-BiNH). b The first Brillouin zone (BZ) with high-symmetry points. Sideviews of two-sidedly and one-sidedly functionalized III-BiNH in c planar (PL), d buckled (BK), and e inversely buckled (IBK) structure

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    Works referencing / citing this record:

    Honeycomb recipe
    journal, November 2017


    Honeycomb recipe
    journal, November 2017


      Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.