The electrical transport properties
of a four-layered 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.