• 文献标题:   Tuning the electronic properties of Stone-Wales defected graphene using uniaxial longitudinal and horizontal strain: A first-principles study
  • 文献类型:   Article
  • 作  者:   SALMAN SA, ALOTHOUM MA
  • 作者关键词:   electronic propertie, honeycomb graphene structure, tensile strain, compressive strain, stonewales defect, density functional theory
  • 出版物名称:   FULLERENES NANOTUBES CARBON NANOSTRUCTURES
  • ISSN:   1536-383X EI 1536-4046
  • 通讯作者地址:  
  • 被引频次:   1
  • DOI:   10.1080/1536383X.2021.1948838 EA JUN 2021
  • 出版年:   2022

▎ 摘  要

We investigated the influence of horizontal and longitudinal strain on the electronic proprieties of Stone-Wales defected honeycomb graphene structure using the density functional theory. Tensile and compressive uniaxial strains were independently applied on the armchair (horizontal) and the zigzag (longitudinal) directions of a defected honeycomb graphene monolayer. We found the responses of the band gap are dependent on the applied strain direction. Likewise, the induced band gap openings show evident correlations between Stone-Wales defect orientations and the applied strain directions. Our results show that by choosing the strain values and directions the band gap values can be precisely achieved. Additionally, the effects of the applied strain were calculated and analyzed for the Fermi level, work function and the charge distributions. For both the defect-free and the defected samples, Fermi level shifts up in response to the compressive strain while it shifts down in response to the tensile strain. Our study shows the electronic properties are significantly affected by the alignment between the Stone-Wales C-C middle bond orientation and the applied stain direction. Finally, we hope providing a precise tuning for the electronic properties of defected graphene will allow for future nanodevice applications.