Journal of Cluster Science

, Volume 23, Issue 4, pp 1119–1132 | Cite as

Effect of Gallium Doping on Electronic and Structural Properties (6,0) Zigzag Silicon Carbide Nanotube as a p-Semiconductor

  • Mohammad T. Baei
  • Ali Ahmadi Peyghan
  • Masoumeh Moghimi
  • Saeedeh Hashemian
Original Paper


Density functional theory (DFT) calculations were performed to investigate the electronic and structural properties of pristine and Ga-doped (6,0) zigzag silicon carbide nanotubes (SiCNTs) as a p-semiconductor at the B3LYP/6-31G* level of theory in order to evaluate the influence of Ga doping on (6,0) zigzag SiCNTs. We extended the DFT calculation to predict the electronic structure properties of Ga-doped silicon carbide nanotubes, which are very important for production of solid-state devices and other applications. To this aim, pristine and Ga-doped SiCNT structures in two models (GaSi and GaC) were optimized and structural properties, the isotropic (CSI) and anisotropic (CSA) chemical shielding parameters for the sites of various 29Si and 13C atoms, and quantum molecular descriptors were calculated in the optimized structures. The optimized structures, NMR parameters, and the electronic energies for the GaSi and GaC of the (6,0) zigzag SiCNT models show that the GaSi model is a better p-semiconductor from GaC model in production of solid-state devices.

Graphical Abstract


Silicon carbide nanotube Semiconductor Electronic structure Quantum molecular descriptors DFT 


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Copyright information

© Springer Science+Business Media, LLC 2012

Authors and Affiliations

  • Mohammad T. Baei
    • 1
  • Ali Ahmadi Peyghan
    • 2
  • Masoumeh Moghimi
    • 3
  • Saeedeh Hashemian
    • 4
  1. 1.Department of Chemistry, Azadshahr BranchIslamic Azad UniversityAzadshahrIran
  2. 2.Young Researchers Club, Islamshahr BranchIslamic Azad UniversityTehranIran
  3. 3.Department of Chemistry, Gonbad Kavoos BranchIslamic Azad UniversityGonbad KavoosIran
  4. 4.Department of Chemistry, Yazd BranchIslamic Azad UniversityYazdIran

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