Electronic properties and charge transfer of topologically protected states in hybrid bismuthene layers

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dc.creatorRosa, Andreia Luisa da
dc.creatorLima, Erika Nascimento
dc.creatorSilva, Mauricio Chagas da
dc.creatorPontes, Renato Borges
dc.creatorAlmeida, Jailton Souza de
dc.creatorSchmidt, Tome Mauro
dc.creatorFrauenheim, Thomas
dc.date.accessioned2023-11-16T13:24:27Z
dc.date.available2023-11-16T13:24:27Z
dc.date.issued2020
dc.description.resumoWe have performedfirst-principles calculations of electronic and dielectric properties ofsingle-layer bismuth (bismuthene) adsorbed with−COOH groups. We show that in a high coverageregime, the Bi−COOH hybrid structure is a two-dimensional topological insulator with protected edgeDirac states. The adsorption process of−COOH induces a planar configuration to the initially pristinebuckled bismuthene. We claim that the stability of these planar structures mainly stems from straininduced by the adsorption of the−COOH organic group, but it is also related to ligand−ligandinteractions. Furthermore, we demonstrate that many-body corrections are crucial to obtain a properdescription of the electronic and dielectric properties of the investigated hybrid systems. Analysis of thecharge density shows that the role of this organic group is not only to stabilize the layer but also tofunctionalize it, which is very important for future applications such as sensing and biomoleculesimmobilization, as well as in electronic spintronic and even optical devices.
dc.identifier.citationROSA, Andreia L. da et al. Electronic properties and charge transfer of topologically protected states in hybrid bismuthene layers. Journal of Physical Chemistry C, Washington, v. 124, p. 11708-11715, 2020. DOI: 10.1021/acs.jpcc.0c02385. Disponível em: https://pubs.acs.org/doi/10.1021/acs.jpcc.0c02385#. Acesso em: 11 set. 2023.
dc.identifier.doi10.1021/acs.jpcc.0c02385
dc.identifier.issn1932-7447
dc.identifier.issne- 1932-7455
dc.identifier.urihttps://pubs.acs.org/doi/10.1021/acs.jpcc.0c02385#
dc.language.isoeng
dc.publisher.countryEstados unidos
dc.publisher.departmentInstituto de Física - IF (RMG)
dc.rightsAcesso Restrito
dc.titleElectronic properties and charge transfer of topologically protected states in hybrid bismuthene layers
dc.typeArtigo

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