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“School of Nano-Sciences”

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Paper   IPM / Nano-Sciences / 13745
School of Nano Science
  Title:   Role of Defects on structural and electronic properties of zigzag C3N nanotubes:A first-principle study
  Author(s): 
1.  Seifollah Jalili
2.  Farzad Molani
3.  Mojdeh Akhavan
4.  Jeremy Schofield
  Status:   Published
  Journal: Physica E
  No.:  Feb. 2014
  Vol.:  56
  Year:  2014
  Pages:   48-54
  Publisher(s):   Elsevier B.V.
  Supported by:  IPM
  Abstract:
The energetic,electronic,and structural properties of zigzag C3N nanotubes with defects have been systematically investigated through the spinpolarized density-functional theory calculations.The four basic system types with Stone-Wales defectsare characterized in terms of the defect stabilization energy and the bandgaps.The most desirable bond rotation is related to a circumferential N–C bond.The role of vacancy defects on the above properties has been also investigated.Our results show that carbon vacancy is more favor able than nitrogen vacancy. Moreover,the electronic properties of the semiconducting C3N nanotubes with defects have been studied using band structures and density of states plots.

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