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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 Laboratory (AMES), 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. 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, and Su, Wan-Sheng. Fri . "Novel penta-graphene nanotubes: strain-induced structural and semiconductor–metal transitions". United States. doi: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 = {2017},
month = {11}
}

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