Transport properties of hydrogenated cubic boron nitride nanofilms with gold electrodes from density functional theory.

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Autor(es): dc.creatorMoraes, Elizane Efigenia de-
Autor(es): dc.creatorCoutinho Filho, Maurício Domingues-
Autor(es): dc.creatorBatista, Ronaldo Junio Campos-
Data de aceite: dc.date.accessioned2025-08-21T15:05:46Z-
Data de disponibilização: dc.date.available2025-08-21T15:05:46Z-
Data de envio: dc.date.issued2018-02-05-
Data de envio: dc.date.issued2018-02-05-
Data de envio: dc.date.issued2017-
Fonte completa do material: dc.identifierhttp://www.repositorio.ufop.br/handle/123456789/9427-
Fonte completa do material: dc.identifierhttps://doi.org/10.1021/acsomega.7b00061-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1002329-
Descrição: dc.descriptionThe electrical transport properties of a fourlayered hydrogen-terminated cubic boron nitride sub-nanometer film in contact with gold electrodes are investigated via density functional calculations. The sample exhibits asymmetric metallic surfaces, a fundamental feature that triggers the system to behave like a typical p−n junction diode for voltage bias in the interval −0.2 ≤ V ≤ 0.2, where a rectification ratio up to 62 is verified. Further, in the wider region −0.3 ≤ V ≤ 0.3, negative differential resistance with a peak-to-valley ratio of 10 is observed. The qualitative behavior of the I−V characteristics is described in terms of the hydrogenated cBN film equilibrium electronic structure. Such a film shows metallic surfaces due to surface electronic states at a fraction of eV above and below the Fermi level of the N−H terminated and B−H terminated surfaces, respectively, with a wide bulk-band gap characteristic of BN materials. Such a mechanism is supported by transmission coefficient calculations, with the Landauer−Büttiker formula governing the I−V characteristics.-
Formato: dc.formatapplication/pdf-
Idioma: dc.languageen-
Direitos: dc.rightsaberto-
Direitos: dc.rightsThis is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes. Fonte: o próprio artigo.-
Título: dc.titleTransport properties of hydrogenated cubic boron nitride nanofilms with gold electrodes from density functional theory.-
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