Document Type : Research Paper
1 Department of Chemistry, College of Chemical engineering , Mahshahr Branch, Islamic Azad University, Mahshahr, Iran
2 Department of Chemistry, College of chemistry, Omidiyeh Branch, Islamic Azad University, Omidiyeh, Iran
Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward C2H5OH molecules by using density functional theory (DFT) calculations . It was founding that the adsorption energy(Ead) of ethanol on the pristine nanotubes is about -51.5 kJ / mol, but when the nanotube has been doped with Si and Al atoms , the adsorption and recovery time changed and the sensitivity of nanotube toward ethanol was increased. Calculations showed that when the nanotube is doping ,the adsorption energy(Ead) is about -20.2 kJ/mol that leads to decrease the recovery time and also due to doping the nanotube with Si , the amount of HOMO/LUMO energy gap (Eg)will reduce significantly . Therefore , when C2H5OH molecule toward to BBNT, the nanotube has produced electrical signals and it seems that these nanotubes can be used as adsorbents for the sensors which are sensitive about C2H5OH molecule.
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