2009/10/31 by Valentina Tozzini, Vittorio Pellegrini · 45 citations
Materials Science · Physics and Astronomy · #Condensed matter physics #Density functional theory #Graphane #Graphene #Graphene nanoribbons #Graphene research and applications #Instability #Materials science #Nanoelectronics #Nanotechnology #Physics #Quantum and electron transport phenomena #Quantum mechanics #Topological Materials and Phenomena #Zigzag #cond-mat.mes-hall
paper · pdf · doi:10.1103/physrevb.81.113404
published in Physical Review B 81(11) (American Physical Society)
arxiv created 2009/10/31 · openalex publication_date 2010/03/18 · arxiv updated 2015/05/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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 zigzag 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 zigzag 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 ultranarrow 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.