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arXiv · 1205.4848

Carbon rehybridization at the graphene/SiC(0001) interface: Effect on stability and atomic-scale corrugation

Gabriele Sclauzero·Alfredo Pasquarello
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Abstract

We address the energetic stability of the graphene/SiC(0001) interface and the associated binding mechanism by studying a series of low-strain commensurate interface structures within a density functional scheme. Among the structures with negligible strain, the 6\surd3\times6\surd3 R30{\deg} SiC periodicity shows the lowest interface energy, providing a rationale for its frequent experimental observation. The interface stability is driven by the enhanced local reactivity of the substrate-bonded graphene atoms undergoing sp2-to-sp3 rehybridization (pyramidalization). By this mechanism, relaxed structures of higher stability exhibit more pronounced graphene corrugations at the atomic scale.

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Gabriele Sclauzero, Alfredo Pasquarello. 2012-05-22. Carbon rehybridization at the graphene/SiC(0001) interface: Effect on stability and atomic-scale corrugation. https://doi.org/10.1103/physrevb.85.161405

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