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arXiv · 0911.0060

Electronic structure and Peierls instability in graphene nanoribbons sculpted in graphane

Valentina Tozzini·Vittorio Pellegrini
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Abstract

Graphene nanoribbons are semiconductor nanostructures with great potentials in nanoelectronics. Their realization particularly with small lateral dimensions below a few nanometers, however, remains challenging. Here we theoretically analyze zig-zag graphene nanoribbons created in a graphane substrate (a fully saturated two-dimensional hydrocarbon with formula CH) and predict that they are stable down to the limit of a single carbon chain. We exploit density functional theory with B3LYP functional that accurately treats exchange and correlation effects and demonstrate that at small widths below a few chains these zig-zag nanoribbons are semiconducting due to the Peierls instability similar to the case of polyacetylene. Graphene nanoribbons in graphane might represent a viable strategy for the realization of ultra-narrow semiconducting graphene nanoribbons with regular edges and controlled chemical termination and open the way for the exploration of the competition between Peierls distortion and spin effects in artificial one-dimensional carbon structures.

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Valentina Tozzini, Vittorio Pellegrini. 2009-10-31. Electronic structure and Peierls instability in graphene nanoribbons sculpted in graphane. https://doi.org/10.1103/physrevb.81.113404

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