• 文献标题:   Strain-induced dimensional phase change of graphene-like boron nitride monolayers
  • 文献类型:   Article
  • 作  者:   PENG Q
  • 作者关键词:   strainengineering, electronic bandgap, phase change, 2d boron nitride
  • 出版物名称:   NANOTECHNOLOGY
  • ISSN:   0957-4484 EI 1361-6528
  • 通讯作者地址:   Univ Michigan
  • 被引频次:   2
  • DOI:   10.1088/1361-6528/aad2f8
  • 出版年:   2018

▎ 摘  要

We investigate the coupling between the electronic bandgap and mechanical loading of graphene-like boron nitride (h-BN) monolayers up to failure strains and beyond by means of first-principles calculations. We reveal that the kinks in the bandgap-strain curve are coincident with the ultimate tensile strains, indicating a phase change. When the armchair strain is beyond the ultimate tensile strain, h-BN fails with a phase transformation from 2D honeycomb to 1D chain structure, characterized by the 'V'-shape bandgap-strain curve. Large biaxial strains can break the 2D honeycomb structures into 0D individual atoms and the bandgap closes.