• 文献标题:   Defect-Dependent Corrugation in Graphene
  • 文献类型:   Article
  • 作  者:   THIEMANN FL, ROWE P, ZEN A, MULLER EA, MICHAELIDES A
  • 作者关键词:   graphene, defect, ripple, nanoengineering
  • 出版物名称:   NANO LETTERS
  • ISSN:   1530-6984 EI 1530-6992
  • 通讯作者地址:  
  • 被引频次:   15
  • DOI:   10.1021/acs.nanolett.1c02585 EA SEP 2021
  • 出版年:   2021

▎ 摘  要

Graphene's intrinsically corrugated and wrinkled topology fundamentally influences its electronic, mechanical, and chemical properties. Experimental techniques allow the manipulation of pristine graphene and the controlled production of defects which allows one to control the atomic out-of-plane fluctuations and thus tune graphene's properties. Here, we perform large scale machine learning-driven molecular dynamics simulations to understand the impact of defects on the structure of graphene. We find that defects cause significantly higher corrugation leading to a strongly wrinkled surface. The magnitude of this structural transformation strongly depends on the defect concentration and specific type of defect. Analyzing the atomic neighborhood of the defects reveals that the extent of these morphological changes depends on the preferred geometrical orientation and the interactions between defects. While our work highlights that defects can strongly affect graphene's morphology, it also emphasizes the differences between distinct types by linking the global structure to the local environment of the defects.