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Carbon rehybridization at the graphene/SiC(0001) interface: Effect on stability and atomic-scale corrugation by Sclauzero, Gabriele; Pasquarello, Alfredo is a scholarly article available to read on EtoBox.

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

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.

Author

Sclauzero, Gabriele; Pasquarello, Alfredo

Published

2012

Language

EN