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Title: Nanostructured topological state in bismuth nanotube arrays: inverting bonding–antibonding levels of molecular orbitals

Abstract

We demonstrate a new class of nanostructured topological materials that exhibit a topological quantum phase arising from nanoscale structural motifs. Based on first-principles calculations, we show that an array of bismuth nanotubes (Bi-NTs), a superlattice of Bi-NTs with periodicity in the order of tube diameter, behaves as a nanostructured two-dimensional (2D) quantum spin Hall (QSH) insulator, as confirmed from the calculated band topology and 1D helical edge states. The underpinning mechanism of the QSH phase in the Bi-NT array is revealed to be inversion of bonding–antibonding levels of molecular orbitals of constituent nanostructural elements in place of atomic-orbital band inversion in conventional QSH insulators. The quantized edge conductance of the QSH phase in a Bi-NT array can be more easily isolated from bulk contributions and their properties can be highly tuned by tube size, representing distinctive advantages of nanostructured topological phases. Our finding opens a new avenue for topological materials by extending topological phases into nanomaterials with molecular-orbital-band inversion.

Authors:
ORCiD logo [1];  [2];  [3]
  1. Department of Materials Science and Engineering; University of Utah; Salt Lake City; USA
  2. Department of Physics; Pohang University of Science and Technology; Pohang 790-784; Korea
  3. Department of Materials Science and Engineering; University of Utah; Salt Lake City; USA; Collaborative Innovation Center of Quantum Matter
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1492969
DOE Contract Number:  
FG02-04ER46148
Resource Type:
Journal Article
Journal Name:
Nanoscale
Additional Journal Information:
Journal Volume: 9; Journal Issue: 43; Journal ID: ISSN 2040-3364
Country of Publication:
United States
Language:
English

Citation Formats

Jin, Kyung-Hwan, Jhi, Seung-Hoon, and Liu, Feng. Nanostructured topological state in bismuth nanotube arrays: inverting bonding–antibonding levels of molecular orbitals. United States: N. p., 2017. Web. doi:10.1039/c7nr05325h.
Jin, Kyung-Hwan, Jhi, Seung-Hoon, & Liu, Feng. Nanostructured topological state in bismuth nanotube arrays: inverting bonding–antibonding levels of molecular orbitals. United States. doi:10.1039/c7nr05325h.
Jin, Kyung-Hwan, Jhi, Seung-Hoon, and Liu, Feng. Sun . "Nanostructured topological state in bismuth nanotube arrays: inverting bonding–antibonding levels of molecular orbitals". United States. doi:10.1039/c7nr05325h.
@article{osti_1492969,
title = {Nanostructured topological state in bismuth nanotube arrays: inverting bonding–antibonding levels of molecular orbitals},
author = {Jin, Kyung-Hwan and Jhi, Seung-Hoon and Liu, Feng},
abstractNote = {We demonstrate a new class of nanostructured topological materials that exhibit a topological quantum phase arising from nanoscale structural motifs. Based on first-principles calculations, we show that an array of bismuth nanotubes (Bi-NTs), a superlattice of Bi-NTs with periodicity in the order of tube diameter, behaves as a nanostructured two-dimensional (2D) quantum spin Hall (QSH) insulator, as confirmed from the calculated band topology and 1D helical edge states. The underpinning mechanism of the QSH phase in the Bi-NT array is revealed to be inversion of bonding–antibonding levels of molecular orbitals of constituent nanostructural elements in place of atomic-orbital band inversion in conventional QSH insulators. The quantized edge conductance of the QSH phase in a Bi-NT array can be more easily isolated from bulk contributions and their properties can be highly tuned by tube size, representing distinctive advantages of nanostructured topological phases. Our finding opens a new avenue for topological materials by extending topological phases into nanomaterials with molecular-orbital-band inversion.},
doi = {10.1039/c7nr05325h},
journal = {Nanoscale},
issn = {2040-3364},
number = 43,
volume = 9,
place = {United States},
year = {2017},
month = {1}
}

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