Moraes, Elizane Efigenia deCoutinho Filho, Maurício DominguesBatista, Ronaldo Junio Campos2018-02-052018-02-052017MORAES, E. E. de; COUTINHO FILHO, M. D.; BATISTA, R. J. C. Transport properties of hydrogenated cubic boron nitride nanofilms with gold electrodes from density functional theory. ACS Omega, v. 2, p. 1696-1701, 2017. Disponível em: <http://pubs.acs.org/doi/abs/10.1021/acsomega.7b00061>. Acesso em: 16 jan. 2018. 2470-1343http://www.repositorio.ufop.br/handle/123456789/9427The 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.en-USabertoArtigo publicado em periodicoThis 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.https://doi.org/10.1021/acsomega.7b00061