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Defect‐Pattern‐Induced Fingerprints in the Electron Density of States of Strained Graphene Layers: Diffraction and Simulation Methods
Author(s) -
Radchenko Taras M.,
Tatarenko Valentyn A.,
Lizunov Vyacheslav V.,
Molodkin Vadim B.,
Golentus Illya E.,
Sahalianov Ihor Y.,
Prylutskyy Yuriy I.
Publication year - 2019
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201800406
Subject(s) - graphene , zigzag , materials science , band gap , ultimate tensile strength , deformation (meteorology) , diffraction , electron , crystallographic defect , condensed matter physics , electronic band structure , electron diffraction , nanotechnology , composite material , optics , optoelectronics , geometry , physics , mathematics , quantum mechanics
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.