Atomistic-scale simulations of defect formation in graphene under noble gas ion irradiation
Abstract
Despite the frequent use of noble gas ion irradiation of graphene, the atomistic-scale details, including the effects of dose, energy, and ion bombardment species on defect formation, and the associated dynamic processes involved in the irradiations and subsequent relaxation have not yet been thoroughly studied. Here, we simulated the irradiation of graphene with noble gas ions and the subsequent effects of annealing. Lattice defects, including nanopores, were generated after the annealing of the irradiated graphene, which was the result of structural relaxation that allowed the vacancy-type defects to coalesce into a larger defect. Larger nanopores were generated by irradiation with a series of heavier noble gas ions, due to a larger collision cross section that led to more detrimental effects in the graphene, and by a higher ion dose that increased the chance of displacing the carbon atoms from graphene. Overall trends in the evolution of defects with respect to a dose, as well as the defect characteristics, were in good agreement with experimental results. In addition, the statistics in the defect types generated by different irradiating ions suggested that the most frequently observed defect types were Stone-Thrower-Wales (STW) defects for He+ irradiation and monovacancy (MV) defects for all othermore »
- Authors:
-
- The Pennsylvania State Univ., University Park, PA (United States)
- Lockheed Martin Space Systems Co., Palo Alto, CA (United States)
- Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1334471
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- ACS Nano
- Additional Journal Information:
- Journal Volume: 10; Journal Issue: 9; Journal ID: ISSN 1936-0851
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; aberration-corrected STEM; atomistic analysis of graphene; graphene defects; ion irradiation; ReaxFF
Citation Formats
Yoon, Kichul, Rahnamoun, Ali, Swett, Jacob L., Iberi, Vighter, Cullen, David A., Vlassiouk, Ivan V., Belianinov, Alex, Jesse, Stephen, Sang, Xiahan, Ovchinnikova, Olga S., Rondinone, Adam Justin, Unocic, Raymond R., and van Duin, Adri C. T. Atomistic-scale simulations of defect formation in graphene under noble gas ion irradiation. United States: N. p., 2016.
Web. doi:10.1021/acsnano.6b03036.
Yoon, Kichul, Rahnamoun, Ali, Swett, Jacob L., Iberi, Vighter, Cullen, David A., Vlassiouk, Ivan V., Belianinov, Alex, Jesse, Stephen, Sang, Xiahan, Ovchinnikova, Olga S., Rondinone, Adam Justin, Unocic, Raymond R., & van Duin, Adri C. T. Atomistic-scale simulations of defect formation in graphene under noble gas ion irradiation. United States. https://doi.org/10.1021/acsnano.6b03036
Yoon, Kichul, Rahnamoun, Ali, Swett, Jacob L., Iberi, Vighter, Cullen, David A., Vlassiouk, Ivan V., Belianinov, Alex, Jesse, Stephen, Sang, Xiahan, Ovchinnikova, Olga S., Rondinone, Adam Justin, Unocic, Raymond R., and van Duin, Adri C. T. Wed .
"Atomistic-scale simulations of defect formation in graphene under noble gas ion irradiation". United States. https://doi.org/10.1021/acsnano.6b03036. https://www.osti.gov/servlets/purl/1334471.
@article{osti_1334471,
title = {Atomistic-scale simulations of defect formation in graphene under noble gas ion irradiation},
author = {Yoon, Kichul and Rahnamoun, Ali and Swett, Jacob L. and Iberi, Vighter and Cullen, David A. and Vlassiouk, Ivan V. and Belianinov, Alex and Jesse, Stephen and Sang, Xiahan and Ovchinnikova, Olga S. and Rondinone, Adam Justin and Unocic, Raymond R. and van Duin, Adri C. T.},
abstractNote = {Despite the frequent use of noble gas ion irradiation of graphene, the atomistic-scale details, including the effects of dose, energy, and ion bombardment species on defect formation, and the associated dynamic processes involved in the irradiations and subsequent relaxation have not yet been thoroughly studied. Here, we simulated the irradiation of graphene with noble gas ions and the subsequent effects of annealing. Lattice defects, including nanopores, were generated after the annealing of the irradiated graphene, which was the result of structural relaxation that allowed the vacancy-type defects to coalesce into a larger defect. Larger nanopores were generated by irradiation with a series of heavier noble gas ions, due to a larger collision cross section that led to more detrimental effects in the graphene, and by a higher ion dose that increased the chance of displacing the carbon atoms from graphene. Overall trends in the evolution of defects with respect to a dose, as well as the defect characteristics, were in good agreement with experimental results. In addition, the statistics in the defect types generated by different irradiating ions suggested that the most frequently observed defect types were Stone-Thrower-Wales (STW) defects for He+ irradiation and monovacancy (MV) defects for all other ion irradiations.},
doi = {10.1021/acsnano.6b03036},
journal = {ACS Nano},
number = 9,
volume = 10,
place = {United States},
year = {Wed Aug 17 00:00:00 EDT 2016},
month = {Wed Aug 17 00:00:00 EDT 2016}
}
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