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NMR and NQR study of Si-doped (6,0) zigzag single-walled aluminum nitride nanotube as n or P –semiconductors

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Abstract

Density functional theory (DFT) calculations were performed to investigate the electronic structure properties of pristine and Si-doped aluminum nitride nanotubes as n or P-semiconductors at the B3LYP/6-31G* level of theory in order to evaluate the influence of Si-doped in the (6,0) zigzag AlNNTs. We extended the DFT calculation to predict the electronic structure properties of Si-doped aluminum nitride nanotubes, which are very important for production of solid-state devices and other applications. To this aim, pristine and Si-doped AlNNT structures in two models (SiN and SiAl) were optimized, and then the electronic properties, the isotropic (CSI) and anisotropic (CSA) chemical shielding parameters for the sites of various 27Al and 14N atoms, NQR parameters for the sites of various of 27Al and 14N atoms, and quantum molecular descriptors were calculated in the optimized structures. The optimized structures, the electronic properties, NMR and NQR parameters, and quantum molecular descriptors for the SiN and SiAl models show that the SiN model is a more reactive material than the pristine or SiAl model.

The Si-doped (6,0) zigzag AlNNT in the SiN and SiAl models.

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Acknowledgments

This work was financially supported by Islamic Azad University, Azadshahr Branch.

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Authors and Affiliations

  1. Department of Chemistry, Azadshahr Branch, Islamic Azad University, Azadshahr, Golestan, Iran

    Mohammad T. Baei

  2. Young Researchers Club, Islamic Azad University, Islamshahr Branch, Tehran, Iran

    Ali Ahmadi Peyghan

  3. Department of Chemistry, Sharekord Branch, Islamic Azad University, Sharekord, Iran

    Khadijeh Tavakoli & Ali Kazemi Babaheydari

  4. Department of Chemistry, Gonbad Kavoos Branch, Islamic Azad University, Gonbad Kavoos, Golestan, Iran

    Masoumeh Moghimi

Authors
  1. Mohammad T. Baei
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  2. Ali Ahmadi Peyghan
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  3. Khadijeh Tavakoli
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  4. Ali Kazemi Babaheydari
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  5. Masoumeh Moghimi
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Correspondence to Mohammad T. Baei.

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Baei, M.T., Peyghan, A.A., Tavakoli, K. et al. NMR and NQR study of Si-doped (6,0) zigzag single-walled aluminum nitride nanotube as n or P –semiconductors. J Mol Model 18, 4427–4436 (2012). https://doi.org/10.1007/s00894-012-1443-y

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  • DOI: https://doi.org/10.1007/s00894-012-1443-y

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