• 文献标题:   Effect of BN nanodomains on the mechanical properties of graphene monolayers
  • 文献类型:   Article
  • 作  者:   AZEVEDO S, KASCHNY JR
  • 作者关键词:   firstprinciples calculation, carbon, boron nitride
  • 出版物名称:   SOLID STATE COMMUNICATIONS
  • ISSN:   0038-1098 EI 1879-2766
  • 通讯作者地址:   Inst Fed Bahia
  • 被引频次:   1
  • DOI:   10.1016/j.ssc.2019.01.001
  • 出版年:   2019

▎ 摘  要

In the present contribution first-principles calculation was applied to investigate the modifications on the mechanical and electronic properties of a graphene monolayer induced by the inclusion of a boron nitride nanodomain. The calculation results indicate a significant reduction in Young's modulus. Such nanodomain can be seen as an extended defect, which can be pointed out as the crack seed for the layer disruption. The strain energy shows a quadratic behavior, which is typical for structures submitted to tensile strain. A significant increment in the band gap energy was found.