• 文献标题:   A first-principles study on uniaxial strain effects of nonplanar oxygen-functionalized armchair graphene nanoribbons
  • 文献类型:   Article
  • 作  者:   QU LH, ZHANG JM, XU KW, JI V
  • 作者关键词:   oxygen, graphene nanoribbon, firstprinciple
  • 出版物名称:   JOURNAL OF ALLOYS COMPOUNDS
  • ISSN:   0925-8388 EI 1873-4669
  • 通讯作者地址:   Shaanxi Normal Univ
  • 被引频次:   4
  • DOI:   10.1016/j.jallcom.2015.01.099
  • 出版年:   2015

▎ 摘  要

Based on extensive first-principles calculations, we report the equilibrium atomic configuration, mechanical and electronical properties of nonplanar oxygen-passivated armchair graphene nanoribbons (O-AGNRs) under uniaxial strain. We can get more stable and stiffer structures using uniaxial strain. The mechanical properties of the O-AGNRs such as Young's modulus exhibits nonlinear behavior with strain, and Poisson's ratio shows a decreasing trend with increasing tensile strain. In addition, under uniaxial strain the band gaps of the nonplanar O-AGNRs not only experience a transition between direct and indirect but also change their widths and can be classified into three families according to the ribbon width of 3n, 3n + 1, and 3n + 2. (C) 2015 Elsevier B.V. All rights reserved.