Lattice distortion and electron charge redistribution induced by defects in graphene
Abstract
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:
-
- Jilin Univ., Jilin (People's Republic of China); Ames Lab. and Iowa State Univ., Ames, IA (United States)
- Jilin Univ., Jilin (People's Republic of China); Qingdao Univ., Shandong (People's Republic of China)
- Jilin Univ., Jilin (People's Republic of China)
- Ames Lab. and Iowa State Univ., Ames, IA (United States)
- Publication Date:
- Research Org.:
- Ames Lab., Ames, IA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1335040
- Alternate Identifier(s):
- OSTI ID: 1358883
- Report Number(s):
- IS-J-9073
Journal ID: ISSN 0008-6223; PII: S0008622316307825
- Grant/Contract Number:
- 21173096; 2013CB834801; AC02-07CH11358
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Carbon
- Additional Journal Information:
- Journal Volume: 110; Journal Issue: C; Journal ID: ISSN 0008-6223
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; tight-binding calculation; defects in graphene; lattice distortion; localized electronic states
Citation Formats
Zhang, Wei, Lu, Wen -Cai, Zhang, Hong -Xing, Ho, K. M., and Wang, C. Z. Lattice distortion and electron charge redistribution induced by defects in graphene. United States: N. p., 2016.
Web. doi:10.1016/j.carbon.2016.09.031.
Zhang, Wei, Lu, Wen -Cai, Zhang, Hong -Xing, Ho, K. M., & Wang, C. Z. Lattice distortion and electron charge redistribution induced by defects in graphene. United States. https://doi.org/10.1016/j.carbon.2016.09.031
Zhang, Wei, Lu, Wen -Cai, Zhang, Hong -Xing, Ho, K. M., and Wang, C. Z. Wed .
"Lattice distortion and electron charge redistribution induced by defects in graphene". United States. https://doi.org/10.1016/j.carbon.2016.09.031. https://www.osti.gov/servlets/purl/1335040.
@article{osti_1335040,
title = {Lattice distortion and electron charge redistribution induced by defects in graphene},
author = {Zhang, Wei and Lu, Wen -Cai and Zhang, Hong -Xing and Ho, K. M. and Wang, C. Z.},
abstractNote = {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.},
doi = {10.1016/j.carbon.2016.09.031},
journal = {Carbon},
number = C,
volume = 110,
place = {United States},
year = {Wed Sep 14 00:00:00 EDT 2016},
month = {Wed Sep 14 00:00:00 EDT 2016}
}
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