Silicene is a two-dimensional (2D) allotrope of silicon with a rippled or corrugated honeycomb structure in analogy to graphene. Its semiconducting properties make it attractive for developing future nano-electronic devices. However, it has been challenging to obtain its naked form by using a mechanical exfoliation method as what has been applied to graphene. Here, we use fully atomistic simulations with an effective potential for the silver substrate derived from first-principles calculations to investigate possible ways of peeling silicene solely by mechanical force. We find that the peeling direction is critical for exfoliating silicene and the peeling at a 45 deg angle with the substrate is the most efficient one to detach silicene. Our study could help to understand the mechanics of silicene on substrates and guide the technology of isolation of silicene from the substrate on which it is synthesized.
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October 2015
Research-Article
Peeling Silicene From Model Silver Substrates in Molecular Dynamics Simulations
Zhao Qin,
Zhao Qin
Laboratory for Atomistic and
Molecular Mechanics (LAMM),
Department of Civil and Environmental Engineering,
Massachusetts Institute of Technology,
77 Massachusetts Avenue,
Cambridge, MA 02139
Molecular Mechanics (LAMM),
Department of Civil and Environmental Engineering,
Massachusetts Institute of Technology,
77 Massachusetts Avenue,
Cambridge, MA 02139
Center for Computational Engineering,
Massachusetts Institute of Technology,
77 Massachusetts Avenue,
Cambridge, MA 02139
e-mail: qinzhao@mit.edu
Massachusetts Institute of Technology,
77 Massachusetts Avenue,
Cambridge, MA 02139
e-mail: qinzhao@mit.edu
Search for other works by this author on:
Zhiping Xu,
Zhiping Xu
Applied Mechanics Laboratory,
Department of Engineering Mechanics and
Center for Nano and Micro Mechanics,
Tsinghua University,
Beijing 100084, China
Department of Engineering Mechanics and
Center for Nano and Micro Mechanics,
Tsinghua University,
Beijing 100084, China
Search for other works by this author on:
Markus J. Buehler
Markus J. Buehler
Laboratory for Atomistic and
Molecular Mechanics (LAMM),
Department of Civil and Environmental Engineering,
Massachusetts Institute of Technology,
77 Massachusetts Avenue,
Cambridge, MA 02139
Molecular Mechanics (LAMM),
Department of Civil and Environmental Engineering,
Massachusetts Institute of Technology,
77 Massachusetts Avenue,
Cambridge, MA 02139
Center for Computational Engineering,
Massachusetts Institute of Technology,
77 Massachusetts Avenue,
Cambridge, MA 02139
Massachusetts Institute of Technology,
77 Massachusetts Avenue,
Cambridge, MA 02139
Search for other works by this author on:
Zhao Qin
Laboratory for Atomistic and
Molecular Mechanics (LAMM),
Department of Civil and Environmental Engineering,
Massachusetts Institute of Technology,
77 Massachusetts Avenue,
Cambridge, MA 02139
Molecular Mechanics (LAMM),
Department of Civil and Environmental Engineering,
Massachusetts Institute of Technology,
77 Massachusetts Avenue,
Cambridge, MA 02139
Center for Computational Engineering,
Massachusetts Institute of Technology,
77 Massachusetts Avenue,
Cambridge, MA 02139
e-mail: qinzhao@mit.edu
Massachusetts Institute of Technology,
77 Massachusetts Avenue,
Cambridge, MA 02139
e-mail: qinzhao@mit.edu
Zhiping Xu
Applied Mechanics Laboratory,
Department of Engineering Mechanics and
Center for Nano and Micro Mechanics,
Tsinghua University,
Beijing 100084, China
Department of Engineering Mechanics and
Center for Nano and Micro Mechanics,
Tsinghua University,
Beijing 100084, China
Markus J. Buehler
Laboratory for Atomistic and
Molecular Mechanics (LAMM),
Department of Civil and Environmental Engineering,
Massachusetts Institute of Technology,
77 Massachusetts Avenue,
Cambridge, MA 02139
Molecular Mechanics (LAMM),
Department of Civil and Environmental Engineering,
Massachusetts Institute of Technology,
77 Massachusetts Avenue,
Cambridge, MA 02139
Center for Computational Engineering,
Massachusetts Institute of Technology,
77 Massachusetts Avenue,
Cambridge, MA 02139
Massachusetts Institute of Technology,
77 Massachusetts Avenue,
Cambridge, MA 02139
1Corresponding author.
Contributed by the Applied Mechanics Division of ASME for publication in the JOURNAL OF APPLIED MECHANICS. Manuscript received April 28, 2015; final manuscript received June 20, 2015; published online July 10, 2015. Editor: Yonggang Huang.
J. Appl. Mech. Oct 2015, 82(10): 101003 (6 pages)
Published Online: July 10, 2015
Article history
Received:
April 28, 2015
Revision Received:
June 20, 2015
Citation
Qin, Z., Xu, Z., and Buehler, M. J. (July 10, 2015). "Peeling Silicene From Model Silver Substrates in Molecular Dynamics Simulations." ASME. J. Appl. Mech. October 2015; 82(10): 101003. https://doi.org/10.1115/1.4030888
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