• 文献标题:   Effects of surface defects on mechanical properties and fracture mechanism of gallium selenide/graphene heterostructure
  • 文献类型:   Article
  • 作  者:   TRAN TBT, FANG TH, DOAN DQ
  • 作者关键词:   van de waals heterostructure, gase/graphene, molecular dynamics simulation, defect line, fracture mechanism, mechanical property
  • 出版物名称:   MECHANICS OF MATERIALS
  • ISSN:   0167-6636 EI 1872-7743
  • 通讯作者地址:  
  • 被引频次:   0
  • DOI:   10.1016/j.mechmat.2023.104610 EA MAR 2023
  • 出版年:   2023

▎ 摘  要

Nowadays, stacking of two-dimension (2D) van der Waals (vdW) heterostructures (Hs) to obtain hybrid struc-tures, like Gallium selenide (GaSe) and graphene (Gr), provides more opportunities and suitable systems for designing optoelectronic devices. Therefore, we created 2D GaSe/Graphene heterostructures (GaSeGrHs) with various defect lines designed to survey its mechanical properties with tunable parameters using molecular dy-namics (MD) simulations. We began with the model validation and continued with the effects of defect length, defect angle, offset line from the center, and parallel defect on the mechanical properties of GaSeGrHs. Hence, defect engineering was used to adjust the GaSeGrHs membrane anisotropic belongings. We found that Young's modulus, failure stress, and strain of the GaSeGr heterostructure are much higher than those of pristine GaSe due to the graphene substrate enhancement, with similar to 5.8/1.2/5.9 times. The diagram for stress-ratio versus strain-ratio depicts the visualizing and rationalizing of the changing mechanical anisotropy of the GaSeGrHs with line de-fects. The line-defect designs reveal a high ability and versatility in fine-tuning the mechanical properties of GaSeGrHs in different directions. A systematic comparison between this study and the others is presented. That demonstrates the potential of fine-tuning and improving the 2D materials' mechanical properties for their po-tential applications in stretchable electronics and supercapacitor devices.