Abstract

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.

摘要

我们使用密度泛函理论研究了水平和纵向应变对斯通威尔士缺陷蜂窝石墨烯结构的电子特性的影响。拉伸和压缩单轴应变分别应用于缺陷蜂窝石墨烯单层的扶手椅（水平）和之字形（纵向）方向。我们发现带隙的响应取决于施加的应变方向。同样，诱导的带隙开口显示出 Stone-Wales 缺陷取向和施加的应变方向之间的明显相关性。我们的结果表明，通过选择应变值和方向，可以精确地获得带隙值。此外，计算并分析了施加的应变对费米能级、功函数和电荷分布的影响。对于无缺陷和有缺陷的样品，费米能级响应于压缩应变而向上移动，而它响应于拉伸应变而向下移动。我们的研究表明，电子特性受到 Stone-Wales CC 中间键方向和应用染色方向之间对齐的显着影响。最后，我们希望为缺陷石墨烯的电子特性提供精确的调整，从而为未来的纳米器件应用提供支持。