• 文献标题:   Curvature effects on electronic properties of armchair graphene nanoribbons without passivation
  • 文献类型:   Article
  • 作  者:   CHANG SL, WU BR, YANG PH, LIN MF
  • 作者关键词:  
  • 出版物名称:   PHYSICAL CHEMISTRY CHEMICAL PHYSICS
  • ISSN:   1463-9076 EI 1463-9084
  • 通讯作者地址:   Chang Gung Univ
  • 被引频次:   8
  • DOI:   10.1039/c2cp42721d
  • 出版年:   2012

▎ 摘  要

The geometric and electronic properties of curved armchair graphene nanoribbons without hydrogen atoms are investigated by first-principles calculations. The edge-atom bond length and ground state energy dramatically vary with the arc angle. The zipping or unzipping requirements for energy, arc angle, and interaction distance depend on the ribbon width. The increasing curvatures lead to drastic changes in electronic structures, such as energy gaps, energy dispersions, band-edge states, band mixing, band overlap and state degeneracy. There exist semiconductor-metal transitions during the variation of curvature. These are associated with the contribution of the edge atoms, the competition between the pi and sigma bonds, and hybridization of the 2p(y) and 2p(z) orbitals. The main features of the energy bands dominate the frequency, height, number, and structure of the prominent peaks in the density of states. The predicted results could be examined by experimental measurements.