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

Thumbnail Image
Date
2017-11-17
Authors
Wang, Zhanyu
Cao, Xinran
Qiao, Chong
Zhang, R.
Zheng, Y.
Chen, L.
Wang, S.
Wang, Cai-Zhuang
Ho, Kai-Ming
Fan, Yuan-Jia
Major Professor
Advisor
Committee Member
Journal Title
Journal ISSN
Volume Title
Publisher
Authors
Research Projects
Organizational Units
Organizational Unit
Ames National Laboratory

Ames National Laboratory is a government-owned, contractor-operated national laboratory of the U.S. Department of Energy (DOE), operated by and located on the campus of Iowa State University in Ames, Iowa.

For more than 70 years, the Ames National Laboratory has successfully partnered with Iowa State University, and is unique among the 17 DOE laboratories in that it is physically located on the campus of a major research university. Many of the scientists and administrators at the Laboratory also hold faculty positions at the University and the Laboratory has access to both undergraduate and graduate student talent.

Organizational Unit
Physics and Astronomy
Physics and astronomy are basic natural sciences which attempt to describe and provide an understanding of both our world and our universe. Physics serves as the underpinning of many different disciplines including the other natural sciences and technological areas.
Journal Issue
Is Version Of
Versions
Series
Department
Ames National LaboratoryPhysics and Astronomy
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. Herein, 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. These findings provide useful insight into unusual phase transitions in low-dimensional systems.

Comments
Description
Keywords
Citation
DOI
Copyright
Collections