Abstract
The sensitivity of Ga-doped BN nanotubes to prevalent gas molecules (H2S, HSā, H2O2, and H2CO) has been studied using B3LYP density functional theory (DFT) method. The chemisorption of H2S, HSā, H2O2, and H2CO molecules on (8, 0) BN nanotubes are estimated to be ā1.61, ā4.05, ā1.27, and ā1.28eV, respectively. The obtained results of binding energies imply that the Ga-doped (8, 0) BN nanotubes can be a promising candidate for modification of sensor materials for the detection of H2S, HSā, and H2CO molecules compared with the Ga-doped (5, 5) BN nanotubes. Also, these results represent that the Ga-doped (8, 0) BN nanotubes have high recovery time and high sensitivity to the presence of H2S, HSā, and H2CO molecules.
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