Electronic properties of penta-graphene nanotubes investigated by first-principles method
Wan-Sheng Su1*, Yuan-Jia Fan2, Bih-Yaw Jin2
1National Center, for High-Performance Computing, Hsinchu, Taiwan
2Department of Chemistry, National Taiwan University, Taipei, Taiwan
* presenting author:Wan-Sheng Su, email:wssu@nchc.narl.org.tw
We employed first-principles calculations to explore the electronic properties of armchair penta-graphene (PG) nanotubes with or without strain. Calculations indicate that these PG nanotubes are semiconductors in the absence of strain. When strained, a phase transition between a direct gap and an indirect gap is found. The energy band changes provide a qualitative understanding of how such a transition is affected by the uniaxial strain. This investigation is not only helpful for understanding the electronic properties of strained PG nanotubes but also will open up the possibility of its use in device applications.


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