• 文献标题:   Structural and Electronic Properties of Rippled Graphene Monolayer: Density Functional Theory
  • 文献类型:   Article
  • 作  者:   TALLA JA, AHMAD MS
  • 作者关键词:   graphene, tensile stres, formation energy, work function, electronic propertie, density functional theory
  • 出版物名称:   JOURNAL OF ELECTRONIC MATERIALS
  • ISSN:   0361-5235 EI 1543-186X
  • 通讯作者地址:  
  • 被引频次:   3
  • DOI:   10.1007/s11664-022-09518-6 EA MAR 2022
  • 出版年:   2022

▎ 摘  要

The effect of tensile stress on the structural and electronic properties of a pristine graphene monolayer was investigated. As a consequence of the applied tensile stress, different patterns of ripples were created. Our calculations reveal that the required energy to induce the ripples is a few tens of meV per carbon atom. In addition, we found that the variations in the work functions upon increasing the stress factors exhibit odd-even parity. Furthermore, different rippling levels were significantly tuned the electronic properties of the graphene monolayer. Interestingly, the band gap behavior of the graphene monolayer under small tensile stress is opposite to that of corresponding work functions. A graphene monolayer with larger curvature induces angular distortion in the bond, which in turn leads to enhancement in sigma*-pi* hybridization of neighboring atoms. We strongly believe that controlling local curvatures of the graphene monolayer opens up opportunities for strain assisted tuning of local electronic structure such as band gap engineered devices.