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  Electronic Properties and Charge Transfer of Topologically Protected States in Hybrid Bismuthene Layers

da Rosa, A. L., Lima, E. N., da Silva, M. C., Pontes, R. B., de Almeida, J. S., Schmidt, T. M., et al. (2020). Electronic Properties and Charge Transfer of Topologically Protected States in Hybrid Bismuthene Layers. The Journal of Physical Chemistry C, 124(21), 11708-11715. doi:10.1021/acs.jpcc.0c02385.

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acs.jpcc.0c02385.pdf (Publisher version), 7MB
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2020
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© American Chemical Society
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https://dx.doi.org/10.1021/acs.jpcc.0c02385 (Publisher version)
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https://arxiv.org/abs/1912.10361 (Preprint)
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 Creators:
da Rosa, A. L.1, 2, Author
Lima, E. N.3, Author
da Silva, M. C.2, 4, Author              
Pontes, R. B.1, Author
de Almeida, J. S.5, Author
Schmidt, T. M.6, Author
Frauenheim, T.2, Author
Affiliations:
1Institute of Physics, Federal University of Goiás, ou_persistent22              
2Bremen Center for Computational Materials Science, University of Bremen, ou_persistent22              
3Federal University of Rondonópolis, ou_persistent22              
4Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
5Institute of Physics, Universidade Federal da Bahia, ou_persistent22              
6Institute of Physics, Federal University of Uberlândia, ou_persistent22              

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Free keywords: Band structure, Adsorption, Bismuth, Electrical properties, Electrical conductivity
 Abstract: We have performed first-principles calculations of electronic and dielectric properties of single-layer bismuth (bismuthene) adsorbed with −COOH groups. We show that in a high coverage regime, the Bi–COOH hybrid structure is a two-dimensional topological insulator with protected edge Dirac states. The adsorption process of −COOH induces a planar configuration to the initially pristine buckled bismuthene. We claim that the stability of these planar structures mainly stems from strain induced by the adsorption of the −COOH organic group, but it is also related to ligand–ligand interactions. Furthermore, we demonstrate that many-body corrections are crucial to obtain a proper description of the electronic and dielectric properties of the investigated hybrid systems. Analysis of the charge density shows that the role of this organic group is not only to stabilize the layer but also to functionalize it, which is very important for future applications such as sensing and biomolecules immobilization, as well as in electronic spintronic and even optical devices.

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Language(s): eng - English
 Dates: 2020-04-252020-03-172020-04-302020-05-28
 Publication Status: Published in print
 Pages: 8
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jpcc.0c02385
arXiv: 1912.10361
 Degree: -

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Title: The Journal of Physical Chemistry C
  Abbreviation : J. Phys. Chem. C
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 124 (21) Sequence Number: - Start / End Page: 11708 - 11715 Identifier: ISSN: 1932-7447
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766