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Title: Lattice distortion and electron charge redistribution induced by defects in graphene

Lattice distortion and electronic charge localization induced by vacancy and embedded-atom defects in graphene were studied by tight-binding (TB) calculations using the recently developed three-center TB potential model. We showed that the formation energies of the defects are strongly correlated with the number of dangling bonds and number of embedded atoms, as well as the magnitude of the graphene lattice distortion induced by the defects. Lastly, we also showed that the defects introduce localized electronic states in the graphene which would affect the electron transport properties of graphene.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [4]
  1. Jilin Univ., Jilin (People's Republic of China); Ames Lab. and Iowa State Univ., Ames, IA (United States)
  2. Jilin Univ., Jilin (People's Republic of China); Qingdao Univ., Shandong (People's Republic of China)
  3. Jilin Univ., Jilin (People's Republic of China)
  4. Ames Lab. and Iowa State Univ., Ames, IA (United States)
Publication Date:
Report Number(s):
IS-J-9073
Journal ID: ISSN 0008-6223; PII: S0008622316307825
Grant/Contract Number:
21173096; 2013CB834801; AC02-07CH11358
Type:
Accepted Manuscript
Journal Name:
Carbon
Additional Journal Information:
Journal Volume: 110; Journal Issue: C; Journal ID: ISSN 0008-6223
Publisher:
Elsevier
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; tight-binding calculation; defects in graphene; lattice distortion; localized electronic states
OSTI Identifier:
1335040
Alternate Identifier(s):
OSTI ID: 1358883