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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]

Metal oxide/Si heterostructures make up an exciting design route to high‐performance electrodes for photoelectrochemical (PEC) water splitting. By monochromatic light sources, contributions of the individual layers in WO3/n‐Si heterostructures are untangled. It shows that band bending near the WO3/n‐Si interface is instrumental in charge separation and transport, and in generating a photovoltage that drives the PEC process. A thin metal layer inserted at the WO3/n‐Si interface helps in establishing the relation among the band bending depth, the photovoltage, and the PEC activity. This discovery breaks with the dominant Z‐scheme design idea, which focuses on increasing the conductivity of an interface layer to facilitate charge transport, but ignores the potential profile around the interface. Based on the analysis, a high‐work‐function metal is predicted to provide the best interface layer in WO3/n‐Si heterojunctions. Indeed, the fabricated WO3/Pt/n‐Si photoelectrodes exhibit a 2 times higher photocurrent density at 1.23 V versus reversible hydrogen electrode (RHE) and a 10 times enhancement at 1.6 V versus RHE compared to WO3/n‐Si. Here, it is essential that the native SiO2 layer at the interface between Si and the metal is kept in order to prevent Fermi level pinning in the Schottky contact between the Si and the metal. [ABSTRACT FROM AUTHOR]