Adsorption phenomena of gas molecules upon Ga-doped BN nanotubes: A DFT study (original) (raw)

2014, Applied Surface Science

The sensitivity of Ga-doped BN nanotubes to prevalent gas molecules (H 2 S, HS − , H 2 O 2 , and H 2 CO) has been studied using B3LYP density functional theory (DFT) method. The chemisorption of H 2 S, HS − , H 2 O 2 , and H 2 CO molecules on (8, 0) BN nanotubes are estimated to be −1.61, −4.05, −1.27, and −1.28 eV, 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 H 2 S, HS − , and H 2 CO molecules compared with the Ga-doped (5, 5) BN nanotubes. Also, these results represent that the Gadoped (8, 0) BN nanotubes have high recovery time and high sensitivity to the presence of H 2 S, HS − , and H 2 CO molecules.