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Electronic sensor for sulfide dioxide based on AlN nanotubes: a computational study

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Abstract

Single-walled aluminum nitride nanotubes (AlNNTs) are introduced as an electronic sensor for detection of sulfur dioxide (SO2) molecules based on density functional theory calculations. The proposed sensor benefits from several advantages including high sensitivity: HOMO-LUMO energy gap of the AlNNT is appreciably sensitive toward the presence of SO2 so that it decreases from 4.11 eV in the pristine tube to 1.01 eV in the SO2-adsorbed form, pristine application: this nanotube can detect the SO2 molecule in its pristine type without manipulating its structure through doping, chemical functionalization, making defect, etc., short recovery time: the adsorption energy of SO2 molecule is not so large to hinder the recovery of AlNNTs and therefore the sensor will possess short recovery times, and good selectivity: the tube can selectively detect the SO2 molecule in the presence of several molecules such as H2O, CO, NH3, HCOH, CO2, N2, and H2.

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Authors and Affiliations

  1. Department of Chemistry, Shahid Rajaee Teacher Training University, P.O. Box: 16875-163, Tehran, Iran

    Javad Beheshtian

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

    Mohammad T. Baei

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

    Ali Ahmadi Peyghan

  4. Physics group, Science Department, Islamic Azad University, Islamshahr Branch, P.O. Box: 33135-369, Islamshahr, Tehran, Iran

    Zargham Bagheri

Authors
  1. Javad Beheshtian
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  2. Mohammad T. Baei
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  3. Ali Ahmadi Peyghan
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  4. Zargham Bagheri
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Correspondence to Ali Ahmadi Peyghan.

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Beheshtian, J., Baei, M.T., Peyghan, A.A. et al. Electronic sensor for sulfide dioxide based on AlN nanotubes: a computational study. J Mol Model 18, 4745–4750 (2012). https://doi.org/10.1007/s00894-012-1476-2

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  • DOI: https://doi.org/10.1007/s00894-012-1476-2

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