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Title: Novel penta-graphene nanotubes: strain-induced structural and semiconductor–metal transitions

Abstract

Research into novel one-dimensional (1D) materials and associated structural transitions is of significant scientific interest. It is widely accepted that a 1D system with a short-range interaction cannot have 1D phase transition at finite temperature. In this paper, we propose a series of new stable carbon nanotubes by rolling up penta-graphene sheets, which exhibit fascinating well-defined 1D phase transitions triggered by axial strain. Our first-principles calculations show that such penta-graphene nanotubes (PGNTs) are dynamically stable by phonon calculations, but transform from a tri-layer structure to a highly defective single-walled nanotube at low temperature in molecular dynamics simulations. We show that moderate compressive strains can drive structural transitions of (4,4), (5,5), and (6,6) PGNTs, during which the distances of neighboring carbon dimers in the inner shell have a sudden drop, corresponding to dimer–dimer nonbonding to bonding transitions. After such transition, the tubes become much more thermally stable and undergo semiconductor–metal transitions under increasing strain. The band gaps of PGNTs are not sensitive to chirality whereas they can be tuned effectively from visible to short-wavelength infrared by appropriate strain, making them appealing materials for flexible nano-optoelectronics. In conclusion, these findings provide useful insight into unusual phase transitions in low-dimensional systems.

Authors:
 [1];  [1];  [1];  [1];  [1];  [1];  [2];  [3];  [3];  [4];  [4];  [5]
  1. Fudan University, Shanghai (China). Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Department of Optical Science and Engineering
  2. Fudan University, Shanghai (China). Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Department of Optical Science and Engineering; Key Laboratory for Information Science of Electromagnetic Waves (MoE), Shanghai (China); Ames Lab. and Iowa State Univ., Ames, IA (United States). Department of Physics and Astronomy
  3. Ames Lab. and Iowa State Univ., Ames, IA (United States). Department of Physics and Astronomy
  4. National Taiwan University, Taipei (Taiwan). Department of Chemistry
  5. National Taiwan Science Education Center, Taipei (Taiwan); National Taipei University of Technology, Taipei (Taiwan). Department of Electro-Optical Engineering
Publication Date:
Research Org.:
Ames Lab., Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1417348
Report Number(s):
IS-J-9541
Journal ID: ISSN 2040-3364; NANOHL; TRN: US1801036
Grant/Contract Number:  
AC02-07CH11358; MOST-104-2112-M-492-001; 11374055; 61427815
Resource Type:
Accepted Manuscript
Journal Name:
Nanoscale
Additional Journal Information:
Journal Volume: 9; Journal Issue: 48; Journal ID: ISSN 2040-3364
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; 36 MATERIALS SCIENCE; Penta-graphene nanotube; strain engineering; first-principles calculations; structural phase transition; electronic band structure

Citation Formats

Wang, Zhanyu, Cao, Xinran, Qiao, Chong, Zhang, R. J., Zheng, Y. X., Chen, L. Y., Wang, S. Y., Wang, C. Z., Ho, K. M., Fan, Yuan-Jia, Jin, Bih-Yaw, and Su, Wan-Sheng. Novel penta-graphene nanotubes: strain-induced structural and semiconductor–metal transitions. United States: N. p., 2017. Web. doi:10.1039/C7NR06835B.
Wang, Zhanyu, Cao, Xinran, Qiao, Chong, Zhang, R. J., Zheng, Y. X., Chen, L. Y., Wang, S. Y., Wang, C. Z., Ho, K. M., Fan, Yuan-Jia, Jin, Bih-Yaw, & Su, Wan-Sheng. Novel penta-graphene nanotubes: strain-induced structural and semiconductor–metal transitions. United States. https://doi.org/10.1039/C7NR06835B
Wang, Zhanyu, Cao, Xinran, Qiao, Chong, Zhang, R. J., Zheng, Y. X., Chen, L. Y., Wang, S. Y., Wang, C. Z., Ho, K. M., Fan, Yuan-Jia, Jin, Bih-Yaw, and Su, Wan-Sheng. Fri . "Novel penta-graphene nanotubes: strain-induced structural and semiconductor–metal transitions". United States. https://doi.org/10.1039/C7NR06835B. https://www.osti.gov/servlets/purl/1417348.
@article{osti_1417348,
title = {Novel penta-graphene nanotubes: strain-induced structural and semiconductor–metal transitions},
author = {Wang, Zhanyu and Cao, Xinran and Qiao, Chong and Zhang, R. J. and Zheng, Y. X. and Chen, L. Y. and Wang, S. Y. and Wang, C. Z. and Ho, K. M. and Fan, Yuan-Jia and Jin, Bih-Yaw and Su, Wan-Sheng},
abstractNote = {Research into novel one-dimensional (1D) materials and associated structural transitions is of significant scientific interest. It is widely accepted that a 1D system with a short-range interaction cannot have 1D phase transition at finite temperature. In this paper, we propose a series of new stable carbon nanotubes by rolling up penta-graphene sheets, which exhibit fascinating well-defined 1D phase transitions triggered by axial strain. Our first-principles calculations show that such penta-graphene nanotubes (PGNTs) are dynamically stable by phonon calculations, but transform from a tri-layer structure to a highly defective single-walled nanotube at low temperature in molecular dynamics simulations. We show that moderate compressive strains can drive structural transitions of (4,4), (5,5), and (6,6) PGNTs, during which the distances of neighboring carbon dimers in the inner shell have a sudden drop, corresponding to dimer–dimer nonbonding to bonding transitions. After such transition, the tubes become much more thermally stable and undergo semiconductor–metal transitions under increasing strain. The band gaps of PGNTs are not sensitive to chirality whereas they can be tuned effectively from visible to short-wavelength infrared by appropriate strain, making them appealing materials for flexible nano-optoelectronics. In conclusion, these findings provide useful insight into unusual phase transitions in low-dimensional systems.},
doi = {10.1039/C7NR06835B},
journal = {Nanoscale},
number = 48,
volume = 9,
place = {United States},
year = {Fri Nov 17 00:00:00 EST 2017},
month = {Fri Nov 17 00:00:00 EST 2017}
}

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Works referenced in this record:

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
  • DOI: 10.1103/PhysRevLett.77.3865

New Metallic Allotropes of Planar and Tubular Carbon
journal, February 2000


Precursor chemistry matters in boosting photoredox activity of graphene/semiconductor composites
journal, January 2015

  • Yang, Min-Quan; Han, Chuang; Zhang, Nan
  • Nanoscale, Vol. 7, Issue 43
  • DOI: 10.1039/C5NR05143F

Electronic and optical properties of novel carbon allotropes
journal, May 2016


Projector augmented-wave method
journal, December 1994


Hybrid functionals based on a screened Coulomb potential
journal, May 2003

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 118, Issue 18
  • DOI: 10.1063/1.1564060

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Chiral Selectivity of Unusual Helimagnetic Transition in Iron Nanotubes: Chirality Makes Quantum Helimagnets
journal, May 2013

  • Shimada, Takahiro; Okuno, Junichi; Kitamura, Takayuki
  • Nano Letters, Vol. 13, Issue 6
  • DOI: 10.1021/nl401047z

Strain-Induced Isostructural and Magnetic Phase Transitions in Monolayer MoN 2
journal, June 2016


High-pressure phases of group-IV, III–V, and II–VI compounds
journal, July 2003


Structural phase transitions in two-dimensional Mo- and W-dichalcogenide monolayers
journal, July 2014

  • Duerloo, Karel-Alexander N.; Li, Yao; Reed, Evan J.
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms5214

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Effect of Uniaxial Strain on the Structural and Magnetic Phase Transitions in BaFe 2 As 2
journal, February 2012


Structure and Electronic Properties of MoS 2 Nanotubes
journal, July 2000

  • Seifert, Gotthard; Terrones, Humberto; Terrones, Mauricio
  • Physical Review Letters, Vol. 85, Issue 1
  • DOI: 10.1103/PhysRevLett.85.146

Creation of Nanocrystals Through a Solid-Solid Phase Transition Induced by an STM Tip
journal, November 1996


Silicon and III-V compound nanotubes: Structural and electronic properties
journal, August 2005


Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985


Direct observation of the layer-dependent electronic structure in phosphorene
journal, September 2016


Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 124, Issue 21
  • DOI: 10.1063/1.2204597

1D nanocrystals with precisely controlled dimensions, compositions, and architectures
journal, September 2016


Chiral phosphorus nanotubes: structure, bonding, and electronic properties
journal, January 2016

  • Fernández-Escamilla, H. N.; Quijano-Briones, J. J.; Tlahuice-Flores, A.
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 18
  • DOI: 10.1039/C6CP01869F

Tuning Carbon Nanotube Band Gaps with Strain
journal, April 2003


Effects of strain and defects on the electron conductance of metallic carbon nanotubes
journal, June 2007


Triggering One-Dimensional Phase Transition with Defects at the Graphene Zigzag Edge
journal, January 2016


In-Plane Resistivity Anisotropy in an Underdoped Iron Arsenide Superconductor
journal, August 2010


Translation Symmetry Breakdown in Low-Dimensional Lattices of Pentagonal Rings
journal, October 2015


A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984

  • Nosé, Shuichi
  • The Journal of Chemical Physics, Vol. 81, Issue 1
  • DOI: 10.1063/1.447334

Penta-graphene: A new carbon allotrope
journal, February 2015

  • Zhang, Shunhong; Zhou, Jian; Wang, Qian
  • Proceedings of the National Academy of Sciences, Vol. 112, Issue 8
  • DOI: 10.1073/pnas.1416591112

First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures
journal, October 2008


Electronic Structure of Deformed Carbon Nanotubes
journal, July 2000


When is 6 less than 5? Penta- to hexa-graphene transition
journal, January 2016


Atomically Thin Arsenene and Antimonene: Semimetal-Semiconductor and Indirect-Direct Band-Gap Transitions
journal, January 2015

  • Zhang, Shengli; Yan, Zhong; Li, Yafei
  • Angewandte Chemie International Edition, Vol. 54, Issue 10
  • DOI: 10.1002/anie.201411246

Superstructured Assembly of Nanocarbons: Fullerenes, Nanotubes, and Graphene
journal, July 2015


First-principles study of small-radius single-walled BN nanotubes
journal, July 2003


Waltzing with the Versatile Platform of Graphene to Synthesize Composite Photocatalysts
journal, August 2015


Strain and curvature induced evolution of electronic band structures in twisted graphene bilayer
journal, July 2013

  • Yan, Wei; He, Wen-Yu; Chu, Zhao-Dong
  • Nature Communications, Vol. 4, Issue 1
  • DOI: 10.1038/ncomms3159

Works referencing / citing this record:

The effect of oxidation on the electronic properties of penta-graphene: first-principles calculation
journal, January 2019

  • Li, Lin; Jin, Kaixuan; Du, Chunyan
  • RSC Advances, Vol. 9, Issue 15
  • DOI: 10.1039/c9ra00275h

A first-principles study of strain tuned optical properties in monolayer tellurium
journal, January 2019

  • Wang, Jinjin; Guo, Yanrong; Shen, Hong
  • RSC Advances, Vol. 9, Issue 71
  • DOI: 10.1039/c9ra08515g