Lattice distortion and electron charge redistribution induced by defects in graphene

Zhang, Wei; Lu, Wen -Cai; Zhang, Hong -Xing; Ho, K. M.; Wang, C. Z.

doi:10.1016/j.carbon.2016.09.031

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

Journal Article · Wed Sep 14 00:00:00 EDT 2016 · Carbon

DOI:https://doi.org/10.1016/j.carbon.2016.09.031· OSTI ID:1335040

Zhang, Wei ^[1]; Lu, Wen -Cai ^[2]; Zhang, Hong -Xing ^[3]; Ho, K. M. ^[4]; Wang, C. Z. ^[4]

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)

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.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: 21173096; 2013CB834801; AC02-07CH11358

OSTI ID:: 1335040

Alternate ID(s):: OSTI ID: 1358883

Report Number(s):: IS-J-9073; PII: S0008622316307825

Journal Information:: Carbon, Vol. 110, Issue C; ISSN 0008-6223

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 22 works

Citation information provided by
Web of Science

References (30)

Electric Field Effect in Atomically Thin Carbon Films Novoselov, K. S. Science, Vol. 306, Issue 5696, p. 666-669 https://doi.org/10.1126/science.1102896	journal	October 2004
Two-dimensional gas of massless Dirac fermions in graphene Novoselov, K. S.; Geim, A. K.; Morozov, S. V. Nature, Vol. 438, Issue 7065, p. 197-200 https://doi.org/10.1038/nature04233	journal	November 2005
Superior Thermal Conductivity of Single-Layer Graphene Balandin, Alexander A.; Ghosh, Suchismita; Bao, Wenzhong Nano Letters, Vol. 8, Issue 3, p. 902-907 https://doi.org/10.1021/nl0731872	journal	March 2008
Effects of strain on electronic properties of graphene Choi, Seon-Myeong; Jhi, Seung-Hoon; Son, Young-Woo Physical Review B, Vol. 81, Issue 8 https://doi.org/10.1103/PhysRevB.81.081407	journal	February 2010
Strain-Induced Pseudo-Magnetic Fields Greater Than 300 Tesla in Graphene Nanobubbles Levy, N.; Burke, S. A.; Meaker, K. L. Science, Vol. 329, Issue 5991 https://doi.org/10.1126/science.1191700	journal	July 2010
Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene Lee, C.; Wei, X.; Kysar, J. W. Science, Vol. 321, Issue 5887, p. 385-388 https://doi.org/10.1126/science.1157996	journal	July 2008
Evidence for Strain-Induced Local Conductance Modulations in Single-Layer Graphene on SiO ₂ Teague, M. L.; Lai, A. P.; Velasco, J. Nano Letters, Vol. 9, Issue 7 https://doi.org/10.1021/nl9005657	journal	June 2009
Large-scale pattern growth of graphene films for stretchable transparent electrodes Kim, Keun Soo; Zhao, Yue; Jang, Houk Nature, Vol. 457, Issue 7230 https://doi.org/10.1038/nature07719	journal	January 2009
Dislocation-Driven Deformations in Graphene Warner, J. H.; Margine, E. R.; Mukai, M. Science, Vol. 337, Issue 6091 https://doi.org/10.1126/science.1217529	journal	July 2012
Band structure engineering of graphene by strain: First-principles calculations Gui, Gui; Li, Jin; Zhong, Jianxin Physical Review B, Vol. 78, Issue 7 https://doi.org/10.1103/PhysRevB.78.075435	journal	August 2008
Uniaxial Strain on Graphene: Raman Spectroscopy Study and Band-Gap Opening Ni, Zhen Hua; Yu, Ting; Lu, Yun Hao ACS Nano, Vol. 2, Issue 11 https://doi.org/10.1021/nn800459e	journal	October 2008
Revealing the hidden correlated electronic structure of strained graphene Craco, L.; Selli, D.; Seifert, G. Physical Review B, Vol. 91, Issue 20 https://doi.org/10.1103/PhysRevB.91.205120	journal	May 2015
Strong Long-Range Relaxations of Structural Defects in Graphene Simulated Using a New Semiempirical Potential Jain, Sandeep K.; Barkema, Gerard T.; Mousseau, Normand The Journal of Physical Chemistry C, Vol. 119, Issue 17 https://doi.org/10.1021/acs.jpcc.5b01905	journal	April 2015
Ultimate strength of carbon nanotubes: A theoretical study Zhao, Qingzhong; Nardelli, Marco Buongiorno; Bernholc, J. Physical Review B, Vol. 65, Issue 14 https://doi.org/10.1103/PhysRevB.65.144105	journal	March 2002
Catalysis of nanotube plasticity under tensile strain Jensen, Pablo; Gale, Julian; Blase, X. Physical Review B, Vol. 66, Issue 19 https://doi.org/10.1103/PhysRevB.66.193403	journal	November 2002
Continuum field model of defect formation in carbon nanotubes Li, Zhiling; Dharap, Prasad; Sharma, Pradeep Journal of Applied Physics, Vol. 97, Issue 7 https://doi.org/10.1063/1.1870102	journal	April 2005
Atomic scale study of the life cycle of a dislocation in graphene from birth to annihilation Lehtinen, O.; Kurasch, S.; Krasheninnikov, A. V. Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms3098	journal	June 2013
Detailed formation processes of stable dislocations in graphene Lee, Gun-Do; Yoon, Euijoon; He, Kuang Nanoscale, Vol. 6, Issue 24 https://doi.org/10.1039/C4NR04718D	journal	January 2014
Atomic Level Spatial Variations of Energy States along Graphene Edges Warner, Jamie H.; Lin, Yung-Chang; He, Kuang Nano Letters, Vol. 14, Issue 11 https://doi.org/10.1021/nl5023095	journal	October 2014
Atomically perfect torn graphene edges and their reversible reconstruction Kim, Kwanpyo; Coh, Sinisa; Kisielowski, C. Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms3723	journal	November 2013
Reconstruction and evaporation at graphene nanoribbon edges Lee, Gun-Do; Wang, C. Z.; Yoon, Euijoon Physical Review B, Vol. 81, Issue 19 https://doi.org/10.1103/PhysRevB.81.195419	journal	May 2010
Spatially Dependent Lattice Deformations for Dislocations at the Edges of Graphene Gong, Chuncheng; He, Kuang; Robertson, Alex W. ACS Nano, Vol. 9, Issue 1 https://doi.org/10.1021/nn505996c	journal	December 2014
Atomic Level Distributed Strain within Graphene Divacancies from Bond Rotations Chen, Qu; Robertson, Alex W.; He, Kuang ACS Nano, Vol. 9, Issue 8 https://doi.org/10.1021/acsnano.5b03801	journal	July 2015
Periodized discrete elasticity models for defects in graphene Carpio, A.; Bonilla, L. L. Physical Review B, Vol. 78, Issue 8 https://doi.org/10.1103/PhysRevB.78.085406	journal	August 2008
Continuum theory of dislocations and buckling in graphene Chen, Shuo; Chrzan, D. C. Physical Review B, Vol. 84, Issue 21 https://doi.org/10.1103/PhysRevB.84.214103	journal	December 2011
Anomalous Strength Characteristics of Tilt Grain Boundaries in Graphene Grantab, R.; Shenoy, V. B.; Ruoff, R. S. Science, Vol. 330, Issue 6006, p. 946-948 https://doi.org/10.1126/science.1196893	journal	November 2010
Three-center tight-binding potential model for C and Si Lu, Wen-Cai; Wang, C. Z.; Zhao, Li-Zhen Physical Review B, Vol. 92, Issue 3 https://doi.org/10.1103/PhysRevB.92.035206	journal	July 2015
Diffusion, Coalescence, and Reconstruction of Vacancy Defects in Graphene Layers Lee, Gun-Do; Wang, C. Z.; Yoon, Euijoon Physical Review Letters, Vol. 95, Issue 20 https://doi.org/10.1103/PhysRevLett.95.205501	journal	November 2005
Stability and Dynamics of the Tetravacancy in Graphene Robertson, Alex W.; Lee, Gun-Do; He, Kuang Nano Letters, Vol. 14, Issue 3 https://doi.org/10.1021/nl500119p	journal	February 2014
Stable Vacancy Clusters in Neutron-Irradiated Graphite: Evidence for Aggregations with a Magic Number Tang, Z.; Hasegawa, M.; Shimamura, T. Physical Review Letters, Vol. 82, Issue 12 https://doi.org/10.1103/PhysRevLett.82.2532	journal	March 1999

Cited By (3)

Electronic structure of electron-irradiated graphene and effects of hydrogen passivation Weerasinghe, Asanka; Ramasubramaniam, Ashwin; Maroudas, Dimitrios Materials Research Express, Vol. 5, Issue 11 https://doi.org/10.1088/2053-1591/aaddce	journal	September 2018
Interactions of metal phthalocyanines with Stone-Wales defects on single-walled carbon nanotubes: A theoretical study Bolivar-Pineda, Lina M.; Basiuk, Vladimir A. Journal of Applied Physics, Vol. 127, Issue 2 https://doi.org/10.1063/1.5128629	journal	January 2020
Structure-properties relations in graphene derivatives and metamaterials obtained by atomic-scale modeling Maroudas, Dimitrios; Muniz, Andre R.; Ramasubramaniam, Ashwin Molecular Simulation, Vol. 45, Issue 14-15 https://doi.org/10.1080/08927022.2019.1628229	journal	June 2019

Similar Records

Defect Interaction and Deformation in Graphene

Journal Article · Wed Jan 08 00:00:00 EST 2020 · Journal of Physical Chemistry. C · OSTI ID:1335040

Zhang, Wei; Kim, Minsung; Cheng, Rong; +4 more

Tight-binding calculation studies of vacancy and adatom defects in graphene

Journal Article · Fri Feb 19 00:00:00 EST 2016 · Journal of Physics. Condensed Matter · OSTI ID:1335040

Zhang, Wei; Lu, Wen-Cai; Zhang, Hong-Xing; +2 more

Structures and localized vibrational states of defects in graphite by tight-binding calculations

Journal Article · Thu Aug 18 00:00:00 EDT 2022 · Physical Chemistry Chemical Physics. PCCP · OSTI ID:1335040

Cheng, Rong; Lu, Wen-Cai; Ho, K. M.; +1 more

Related Subjects

36 MATERIALS SCIENCE
tight-binding calculation
defects in graphene
lattice distortion
localized electronic states

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

Citation Formats

References (30)

Cited By (3)

Similar Records

Related Subjects