• 文献标题:   Electronic structure and Peierls instability in graphene nanoribbons sculpted in graphane
  • 文献类型:   Article
  • 作  者:   TOZZINI V, PELLEGRINI V
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   1098-0121
  • 通讯作者地址:   Scuola Normale Super Pisa
  • 被引频次:   34
  • DOI:   10.1103/PhysRevB.81.113404
  • 出版年:   2010

▎ 摘  要

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.