Tight-binding calculation studies of vacancy and adatom defects in graphene
Computational studies of complex defects in graphene usually need to deal with a larger number of atoms than the current first-principles methods can handle. We show a recently developed three-center tight-binding potential for carbon is very efficient for large scale atomistic simulations and can accurately describe the structures and energies of various defects in graphene. Using the three-center tight-binding potential, we have systematically studied the stable structures and formation energies of vacancy and embedded-atom defects of various sizes up to 4 vacancies and 4 embedded atoms in graphene. In conclusion, our calculations reveal low-energy defect structures and provide a more comprehensive understanding of the structures and stability of defects in graphene.
- Authors:
-
[1]
; [2]
; [3]
; [4]
; [4]
- Jilin Univ., Changchun (China); Ames Lab. and Iowa State Univ., Ames, IA (United States)
- Jilin Univ., Changchun (China); Qingdao Univ., Qingdao (China)
- Jilin Univ., Changchun (China)
- Ames Lab. and Iowa State Univ., Ames, IA (United States)
- Publication Date:
- Report Number(s):
- IS-J-8954
Journal ID: ISSN 0953-8984
- Grant/Contract Number:
- AC02-07CH11358; 21173096; 201406175053; 2013CB834801
- Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physics. Condensed Matter
- Additional Journal Information:
- Journal Volume: 28; Journal Issue: 11; Journal ID: ISSN 0953-8984
- Publisher:
- IOP Publishing
- Research Org:
- Ames Laboratory (AMES), Ames, IA (United States)
- Sponsoring Org:
- USDOE
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Tight-binding calculation; defects in graphene; structure optimization; formation energy
- OSTI Identifier:
- 1249343
- Free Publicly Accessible Full Text
-
Accepted Manuscript (DOE)
- Publisher's Version of Record
- https://doi.org/10.1088/0953-8984/28/11/115001