Large potential steps at weakly interacting metal-insulator interfaces

Abstract

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.

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Cited by in corpus (5)

• Controlling the Schottky barrier at MoS2|metal contacts by inserting a BN monolayer
• A first-principles study of van der Waals interactions and lattice mismatch at MoS2/metal interfaces
• Ohmic contacts to 2D semiconductors through van der Waals bonding
• Semimetal Contacts to Monolayer Semiconductor: Weak Metalization as an Effective Mechanism to Schottky Barrier Lowering
• Designing Efficient Metal Contacts to Two-Dimensional Semiconductors MoSi${}_2$N${}_4$ and WSi${}_2$N${}_4$ Monolayers