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

Journal Article · Fri Nov 17 04:00:00 EST 2017 · Nanoscale

DOI:https://doi.org/10.1039/C7NR06835B· OSTI ID:1417348

Wang, Zhanyu ^[1]; Cao, Xinran ^[1]; Qiao, Chong ^[1]; Zhang, R. J. ^[1]; Zheng, Y. X. ^[1]; Chen, L. Y. ^[1]; Wang, S. Y. ^[2]; Wang, C. Z. ^[3]; Ho, K. M. ^[3]; Fan, Yuan-Jia ^[4]; Jin, Bih-Yaw ^[4]; Su, Wan-Sheng ^[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

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.

• Research Organization: Ames Laboratory (AMES), Ames, IA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
• Grant/Contract Number: AC02-07CH11358
• OSTI ID: 1417348
• Report Number(s): IS-J--9541
• Journal Information: Nanoscale, Journal Name: Nanoscale Journal Issue: 48 Vol. 9; ISSN NANOHL; ISSN 2040-3364
• Publisher: Royal Society of Chemistry
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
77 NANOSCIENCE AND NANOTECHNOLOGY
Penta-graphene nanotube
electronic band structure
first-principles calculations
strain engineering
structural phase transition