Large potential steps at weakly interacting metal-insulator interfaces

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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.
Original languageEnglish
Article number201411
JournalPhysical review B: Condensed matter and materials physics
Publication statusPublished - 26 Nov 2014


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