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Controlling electronic structures by irradiation in single-walled SiC nanotubes: a first-principles molecular dynamics study

  • wang, zg
  • gao, f
  • jb, li
  • xt, zu
  • weber, wj
  • univ, zg r wang
Publication Date
Jan 01, 2009
Knowledge Repository of SEMI,CAS
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Using first-principles molecular dynamics simulations, the displacement threshold energy and defect configurations are determined in SiC nanotubes. The simulation results reveal that a rich variety of defect structures (vacancies, Stone-Wales defects and antisite defects) are formed with threshold energies from 11 to 64 eV. The threshold energy shows an anisotropic behavior and exhibits a dramatic decrease with decreasing tube diameter. The electronic structure can be altered by the defects formed by irradiation, which suggests that the electron irradiation may be a way to use defect engineering to tailor electronic properties of SiC nanotubes.

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