• 文献标题:   Graphene: Free electron scattering within an inverted honeycomb lattice
  • 文献类型:   Article
  • 作  者:   ABD ELFATTAH ZM, KHERELDEN MA, PIQUEROZULAICA I, DE ABAJO FJG, ORTEGA JE
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   2469-9950 EI 2469-9969
  • 通讯作者地址:   Barcelona Inst Sci Technol
  • 被引频次:   3
  • DOI:   10.1103/PhysRevB.99.115443
  • 出版年:   2019

▎ 摘  要

Theoretical progress in graphene physics has largely relied on the application of a simple nearest-neighbor tight-binding model capable of predicting many of the electronic properties of this material. However, important features that include electron-hole asymmetry and the detailed electronic bands of basic graphene nanostructures (e.g., nanoribbons with different edge terminations) are beyond the capability of such a simple model. Here we show that a similarly simple plane-wave solution for the one-electron states of an atom-based two-dimensional potential landscape, defined by a single fitting parameter (the scattering potential), performs better than the standard tight-binding model, and levels to density-functional theory in correctly reproducing the detailed pi-band structure of a variety of graphene nanostructures. In particular, our approach identifies the three hierarchies of nonmetallic armchair nanoribbons, as well as the doubly-degenerate flat bands of free-standing zigzag nanoribbons with their energy splitting produced by symmetry breaking. The present simple plane-wave approach holds great potential for gaining insight into the electronic states and electro-optical properties of graphene nanostructures and other two-dimensional materials with intact or gapped Dirac-like dispersions.