• 文献标题:   Defect-Pattern-Induced Fingerprints in the Electron Density of States of Strained Graphene Layers: Diffraction and Simulation Methods
  • 文献类型:   Article, Proceedings Paper
  • 作  者:   RADCHENKO TM, TATARENKO VA, LIZUNOV VV, MOLODKIN VB, GOLENTUS IE, SAHALIANOV IY, PRYLUTSKYY YI
  • 作者关键词:   band gap, defect, diffraction, density of state, graphene layer, strain
  • 出版物名称:   PHYSICA STATUS SOLIDI BBASIC SOLID STATE PHYSICS
  • ISSN:   0370-1972 EI 1521-3951
  • 通讯作者地址:   NAS Ukraine
  • 被引频次:   7
  • DOI:   10.1002/pssb.201800406
  • 出版年:   2019

▎ 摘  要

The paper combines two theoretical approaches - the method of grazing dynamical diffraction (which allows performing the nondestructive structural diagnostics of defects in the near-surface layers) with efficient numerical simulation method (which enables computation of electron structure in realistically large systems with millions of atoms) - for studying electronic properties in uniaxially strained graphene layers with point defects: impurity atoms. Electron density of states (DOS) is proved sensitive to the direction of uniaxial tensile deformation and configuration of defects. If defects are distributed orderly, the band gap value (estimated from the DOS curves) varies nonmonotonically versus the stretching deformation along zigzag-edge direction. In this case, the minimal tensile strain required for the band gap opening is found to be smaller than that for defect-free graphene, and the maximum band gap value is close to that predicted for failure limit of the defect-free graphene. The obtained results play a significant part for band gap engineering in graphene: via spatial configuring of defects and external tensile stresses.