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

Abstract

The 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.