Tailoring graphene magnetism by zigzag triangular holes: A first-principles thermodynamics study
Abstract
In this study, we discuss the thermodynamic stability and magnetic property of zigzag triangular holes (ZTHs) in graphene based on the results of first-principles density functional theory calculations. We find that ZTHs with hydrogen-passivated edges in mixed sp2/sp3 configurations (z211) could be readily available at experimental thermodynamic conditions, but ZTHs with 100% sp2 hydrogen-passivation (z1) could be limitedly available at high temperature and ultra-high vacuum conditions. Graphene magnetization near the ZTHs strongly depends on the type and the size of the triangles. While metallic z1 ZTHs exhibit characteristic edge magnetism due to the same-sublattice engineering, semiconducting z211 ZTHs do show characteristic corner magnetism when the size is small < 2 nm. Our findings could be useful for experimentally tailoring metal-free carbon magnetism by simply fabricating triangular holes in graphene.
- Authors:
-
- KAIST, Daejeon (Republic of Korea)
- Rensselaer Polytechnic Institute, Troy, NY (United States)
- Publication Date:
- Research Org.:
- Rensselaer Polytechnic Inst., Troy, NY (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1255235
- Grant/Contract Number:
- SC0002623
- Resource Type:
- Accepted Manuscript
- Journal Name:
- AIP Advances
- Additional Journal Information:
- Journal Volume: 6; Journal Issue: 3; Journal ID: ISSN 2158-3226
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; graphene; carbon; magnetic moments; dangling bonds; Fermi levels
Citation Formats
Khan, Muhammad Ejaz, Zhang, P., Sun, Yi -Yang, Zhang, S. B., and Kim, Yong -Hyun. Tailoring graphene magnetism by zigzag triangular holes: A first-principles thermodynamics study. United States: N. p., 2016.
Web. doi:10.1063/1.4945400.
Khan, Muhammad Ejaz, Zhang, P., Sun, Yi -Yang, Zhang, S. B., & Kim, Yong -Hyun. Tailoring graphene magnetism by zigzag triangular holes: A first-principles thermodynamics study. United States. https://doi.org/10.1063/1.4945400
Khan, Muhammad Ejaz, Zhang, P., Sun, Yi -Yang, Zhang, S. B., and Kim, Yong -Hyun. Wed .
"Tailoring graphene magnetism by zigzag triangular holes: A first-principles thermodynamics study". United States. https://doi.org/10.1063/1.4945400. https://www.osti.gov/servlets/purl/1255235.
@article{osti_1255235,
title = {Tailoring graphene magnetism by zigzag triangular holes: A first-principles thermodynamics study},
author = {Khan, Muhammad Ejaz and Zhang, P. and Sun, Yi -Yang and Zhang, S. B. and Kim, Yong -Hyun},
abstractNote = {In this study, we discuss the thermodynamic stability and magnetic property of zigzag triangular holes (ZTHs) in graphene based on the results of first-principles density functional theory calculations. We find that ZTHs with hydrogen-passivated edges in mixed sp2/sp3 configurations (z211) could be readily available at experimental thermodynamic conditions, but ZTHs with 100% sp2 hydrogen-passivation (z1) could be limitedly available at high temperature and ultra-high vacuum conditions. Graphene magnetization near the ZTHs strongly depends on the type and the size of the triangles. While metallic z1 ZTHs exhibit characteristic edge magnetism due to the same-sublattice engineering, semiconducting z211 ZTHs do show characteristic corner magnetism when the size is small < 2 nm. Our findings could be useful for experimentally tailoring metal-free carbon magnetism by simply fabricating triangular holes in graphene.},
doi = {10.1063/1.4945400},
journal = {AIP Advances},
number = 3,
volume = 6,
place = {United States},
year = {Wed Mar 30 00:00:00 EDT 2016},
month = {Wed Mar 30 00:00:00 EDT 2016}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 27 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Electric Field Effect in Atomically Thin Carbon Films
journal, October 2004
- Novoselov, K. S.
- Science, Vol. 306, Issue 5696, p. 666-669
The electronic properties of graphene
journal, January 2009
- Castro Neto, A. H.; Guinea, F.; Peres, N. M. R.
- Reviews of Modern Physics, Vol. 81, Issue 1, p. 109-162
Chiral tunnelling and the Klein paradox in graphene
journal, August 2006
- Katsnelson, M. I.; Novoselov, K. S.; Geim, A. K.
- Nature Physics, Vol. 2, Issue 9
Two-dimensional gas of massless Dirac fermions in graphene
journal, November 2005
- Novoselov, K. S.; Geim, A. K.; Morozov, S. V.
- Nature, Vol. 438, Issue 7065, p. 197-200
Room-Temperature Quantum Hall Effect in Graphene
journal, March 2007
- Novoselov, K. S.; Jiang, Z.; Zhang, Y.
- Science, Vol. 315, Issue 5817
The rise of graphene
journal, March 2007
- Geim, A. K.; Novoselov, K. S.
- Nature Materials, Vol. 6, Issue 3, p. 183-191
Magnetism in n anopatterned graphite film
journal, December 2008
- Chen, Li; Yu, Decai; Liu, Feng
- Applied Physics Letters, Vol. 93, Issue 22
Tuning electronic structure of graphene via tailoring structure: Theoretical study
journal, June 2010
- He, H. Y.; Zhang, Y.; Pan, B. C.
- Journal of Applied Physics, Vol. 107, Issue 11
Embedding Transition-Metal Atoms in Graphene: Structure, Bonding, and Magnetism
journal, March 2009
- Krasheninnikov, A. V.; Lehtinen, P. O.; Foster, A. S.
- Physical Review Letters, Vol. 102, Issue 12
Band-gap scaling of graphene nanohole superlattices
journal, December 2009
- Liu, Wei; Wang, Z. F.; Shi, Q. W.
- Physical Review B, Vol. 80, Issue 23
A defective graphene phase predicted to be a room temperature ferromagnetic semiconductor
journal, March 2008
- Pisani, L.; Montanari, B.; Harrison, N. M.
- New Journal of Physics, Vol. 10, Issue 3
Patterned Hydrogenation of Graphene: Magnetic Quantum Dot Array
journal, November 2009
- Wu, Menghao; Wu, Xiaojun; Gao, Yi
- The Journal of Physical Chemistry C, Vol. 114, Issue 1
Defect-induced magnetism in graphene
journal, March 2007
- Yazyev, Oleg V.; Helm, Lothar
- Physical Review B, Vol. 75, Issue 12
Collective magnetic behavior of graphene nanohole superlattices
journal, July 2008
- Yu, Decai; Lupton, Elizabeth M.; Liu, Miao
- Nano Research, Vol. 1, Issue 1
Itinerant ferromagnetism in heterostructured C/BN nanotubes
journal, March 2003
- Choi, Jin; Kim, Yong-Hyun; Chang, K. J.
- Physical Review B, Vol. 67, Issue 12
Defective fullerenes and nanotubes as molecular magnets: An ab initio study
journal, September 2003
- Kim, Yong-Hyun; Choi, Jin; Chang, K. J.
- Physical Review B, Vol. 68, Issue 12
Divacancy-nitrogen-assisted transition metal dispersion and hydrogen adsorption in defective graphene: A first-principles study
journal, February 2010
- Choi, Woon Ih; Jhi, Seung-Hoon; Kim, Kwiseon
- Physical Review B, Vol. 81, Issue 8
Carrier-mediated long-range ferromagnetism in electron-doped Fe-C and Fe-N incorporated graphene
journal, October 2012
- Lee, Alex Taekyung; Kang, Joongoo; Wei, Su-Huai
- Physical Review B, Vol. 86, Issue 16
Novel Magnetic Properties of Graphene: Presence of Both Ferromagnetic and Antiferromagnetic Features and Other Aspects
journal, May 2009
- Matte, H. S. S. Ramakrishna; Subrahmanyam, K. S.; Rao, C. N. R.
- The Journal of Physical Chemistry C, Vol. 113, Issue 23
Room-Temperature Ferromagnetism of Graphene
journal, January 2009
- Wang, Yan; Huang, Yi; Song, You
- Nano Letters, Vol. 9, Issue 1
Half-metallic graphene nanoribbons
journal, November 2006
- Son, Young-Woo; Cohen, Marvin L.; Louie, Steven G.
- Nature, Vol. 444, Issue 7117
Energy Gaps in Graphene Nanoribbons
journal, November 2006
- Son, Young-Woo; Cohen, Marvin L.; Louie, Steven G.
- Physical Review Letters, Vol. 97, Issue 21
Complex edge effects in zigzag graphene nanoribbons due to hydrogen loading
journal, October 2010
- Bhandary, Sumanta; Eriksson, Olle; Sanyal, Biplab
- Physical Review B, Vol. 82, Issue 16
Stability of edge states and edge magnetism in graphene nanoribbons
journal, January 2011
- Kunstmann, Jens; Özdoğan, Cem; Quandt, Alexander
- Physical Review B, Vol. 83, Issue 4
Structure, Stability, Edge States, and Aromaticity of Graphene Ribbons
journal, August 2008
- Wassmann, Tobias; Seitsonen, Ari P.; Saitta, A. Marco
- Physical Review Letters, Vol. 101, Issue 9
Graphene Antidot Lattices: Designed Defects and Spin Qubits
journal, April 2008
- Pedersen, Thomas G.; Flindt, Christian; Pedersen, Jesper
- Physical Review Letters, Vol. 100, Issue 13
Optical properties of graphene antidot lattices
journal, June 2008
- Pedersen, Thomas G.; Flindt, Christian; Pedersen, Jesper
- Physical Review B, Vol. 77, Issue 24
Character of electronic states in graphene antidot lattices: Flat bands and spatial localization
journal, July 2009
- Vanević, Mihajlo; Stojanović, Vladimir M.; Kindermann, Markus
- Physical Review B, Vol. 80, Issue 4
Magnetoconductance oscillations in graphene antidot arrays
journal, September 2008
- Shen, T.; Wu, Y. Q.; Capano, M. A.
- Applied Physics Letters, Vol. 93, Issue 12
Weak localization and transport gap in graphene antidot lattices
journal, September 2009
- Eroms, J.; Weiss, D.
- New Journal of Physics, Vol. 11, Issue 9
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Defect energies of graphite: Density-functional calculations
journal, November 2005
- Li, L.; Reich, S.; Robertson, J.
- Physical Review B, Vol. 72, Issue 18
Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusion
journal, October 1991
- Zhang, S.; Northrup, John
- Physical Review Letters, Vol. 67, Issue 17
Finite-Temperature Hydrogen Adsorption and Desorption Thermodynamics Driven by Soft Vibration Modes
journal, August 2013
- Woo, Sung-Jae; Lee, Eui-Sup; Yoon, Mina
- Physical Review Letters, Vol. 111, Issue 6
JANAF Thermochemical Tables, 1982 Supplement
journal, July 1982
- Chase, M. W.; Curnutt, J. L.; Downey, J. R.
- Journal of Physical and Chemical Reference Data, Vol. 11, Issue 3
Surface Energy and the Common Dangling Bond Rule for Semiconductors
journal, February 2004
- Zhang, S. B.; Wei, Su-Huai
- Physical Review Letters, Vol. 92, Issue 8
Phase diagram of graphene nanoribbons and band-gap bifurcation of Dirac fermions under quantum confinement
journal, May 2012
- Sun, Y. Y.; Ruan, W. Y.; Gao, Xingfa
- Physical Review B, Vol. 85, Issue 19
Effects of antidots on the transport properties of graphene nanoribbons
journal, August 2009
- Zheng, X. H.; Zhang, G. R.; Zeng, Z.
- Physical Review B, Vol. 80, Issue 7
Spatial control of defect creation in graphene at the nanoscale
journal, January 2012
- Robertson, Alex W.; Allen, Christopher S.; Wu, Yimin A.
- Nature Communications, Vol. 3, Issue 1
Nanotribological Properties of Fluorinated, Hydrogenated, and Oxidized Graphenes
journal, January 2013
- Ko, Jae-Hyeon; Kwon, Sangku; Byun, Ik-Su
- Tribology Letters, Vol. 50, Issue 2
Nanoscale Lithography on Monolayer Graphene Using Hydrogenation and Oxidation
journal, July 2011
- Byun, Ik-Su; Yoon, Duhee; Choi, Jin Sik
- ACS Nano, Vol. 5, Issue 8
Works referencing / citing this record:
Prospects of spintronics based on 2D materials: Spintronics Based on 2D Materials
journal, April 2017
- Feng, Yuan Ping; Shen, Lei; Yang, Ming
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 7, Issue 5
Charge and spin transport anisotropy in nanopatterned graphene
journal, September 2018
- Gregersen, Søren Schou; Garcia, Jose H.; Jauho, Antti-Pekka
- Journal of Physics: Materials, Vol. 1, Issue 1
Charge and Spin Transport Anisotropy in Nanopatterned Graphene
text, January 2018
- Gregersen, Soren Schou; Garcia, Jose H.; Jauho, Antti-Pekka
- arXiv