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Making a metal contact to the two-dimensional semiconductor MoS2 without creating a Schottky barrier is a challenge. Using density functional calculations we show that, although the Schottky barrier for electrons obeys the Schottky-Mott rule for high work function (≳ 4.7 eV) metals, the Fermi level is pinned at 0.1-0.3 eV below the conduction band edge of MoS2 for low work function metals, due to the metal-MoS2 interaction. Inserting a boron nitride (BN) monolayer between the metal and the MoS2 disrupts this interaction, and restores the MoS2 electronic structure. Moreover, a BN layer decreases the metal work function of Co and Ni by ~2 eV, and enables a lineup of the Fermi level with the MoS2 conduction band. Surface modification by adsorbing a single BN layer is a practical method to attain vanishing Schottky barrier heights. [ABSTRACT FROM AUTHOR]

Potential steps exceeding 1 eV are regularly formed at metal∣insulator interfaces, even when the interaction between the materials at the interface is weak physisorption. From first-principles calculations on metal ∣/h-BN interfaces we show that these potential steps are only indirectly sensitive to the interface bonding through the dependence of the binding energy curves on the van der Waals interaction. Exchange repulsion forms the main contribution to the interface potential step in the weakly interacting regime, which we show with a simple model based upon a symmetrized product of metal and h-BN wave functions. In the strongly interacting regime, the interface potential step is reduced by chemical bonding. [ABSTRACT FROM AUTHOR]

The formation of a Schottky barrier at the interface between a metal and hexagonal boron nitride (h-BN) is studied using density functional theory. For metals whose work functions range from 4.2 to 6.0 eV, we find Schottky barrier heights for holes between 1.2 and 2.3 eV. A central role in determining the Schottky barrier height is played by a potential step of between 0.4 and 1.8 eV that is formed at the metal∣/i-BN interface and effectively lowers the metal work function. If h-BN is physisorbed, as is the case on fee Cu, Al, Au, Ag, and Pt(111) substrates, the interface potential step is described well by a universal function that depends only on the distance separating h-BN from the metal surface. The interface potential step is largest when h-BN is chemisorbed, which is the case for hep Co and Ti (0001) and for fee Ni and Pd (111) substrates. [ABSTRACT FROM AUTHOR]

Carbon-based molecular semiconductors are explored for application in spintronics because their small spin-orbit coupling promises long spin lifetimes. We calculate the electronic transport from first principles through spin valves comprising bi- and tri-layers of the fullerene molecules C60 and C70, sandwiched between two Fe electrodes. The spin polarization of the current, and the magnetoresistance depend sensitively on the interactions at the interfaces between the molecules and the metal surfaces. They are much less affected by the thickness of the molecular layers. A high current polarization (CP>90%) and magnetoresistance (MR>100%) at small bias can be attained using C70 layers. In contrast, the current polarization and the magnetoresistance at small bias are vanishingly small for C60 layers. Exploiting a generalized Jullière model we can trace the differences in spin-dependent transport between C60 and C70 layers to differences between the molecule-metal interface states. These states also allow one to interpret the current polarization and the magnetoresistance as a function of the applied bias voltage. [ABSTRACT FROM AUTHOR]

Devising ways of opening a band gap in graphene to make charge-carrier masses finite is essential for many applications. Recent experiments with graphene on hexagonal boron nitride (h-BN) offer tantalizing hints that the weak interaction with the substrate is sufficient to open a gap, in contradiction of earlier findings. Using many-body perturbation theory, we find that the small observed gap is what remains after a much larger underlying quasiparticle gap is suppressed by incommensurability. The sensitivity of this suppression to a small modulation of the distance separating graphene from the substrate suggests ways of exposing the larger underlying gap. [ABSTRACT FROM AUTHOR]

We calculate the spin-polarized electronic transport through a molecular bilayer spin valve from first principles, and establish the link between the magnetoresistance and the spin-dependent interactions at the metal-molecule interfaces. The magnetoresistance of a Fe∣bilayer-C70∣Fe spin valve attains a high value of 70% in the linear-response regime, but it drops sharply as a function of the applied bias. The current polarization has a value of 80% in linear response and also decreases as a function of bias. Both these trends can be modeled in terms of prominent spin-dependent Fe∣C70 interface states close to the Fermi level, unfolding the potential of spinterface science to control and optimize spin currents. [ABSTRACT FROM AUTHOR]

We study how the Fermi energy of a graphene monolayer separated from a conducting substrate by a dielectric spacer depends on the properties of the substrate and on an applied voltage. An analytical model is developed that describes the Fermi level shift as a function of the gate voltage, of the substrate work function, and of the type and thickness of the dielectric spacer. The parameters of this model, that should describe the effect of gate electrodes in field effect devices, can be obtained from density functional theory (DFT) calculations on single layers or interfaces. The doping of graphene in metaIIdielectric graphene structures is found to be determined not only by the difference in work function between the metal and graphene and the dielectric properties of the spacer but potential steps that result from details of the microscopic bonding at the interfaces also play an important role. The doping levels predicted by the model agree very well with the results obtained from first-principles DET calculations on metaIIdielectric graphene structures with the metals Al, Co, Ni, Cu, Pd, Ag, Pt, or Au, and a h-BN or vacuum dielectric spacer. [ABSTRACT FROM AUTHOR]