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The adsorption energies ( E  ad ), interaction distances, changes of geometric and electronic structures of XH 3  (X=P or N) gas molecule adsorption on pristine, platinum (Pt) doped and vacancy-defected single-walled (8,8) boron nitride nanotubes (BNNTs) have been calculated using the density functional theory (DFT). The effect of the Pt doping on B and N sites (Pt B,N -doped) and the B and N vacancy defects (V B,N -defected BNNT) on the sensing behavior of pristine (8,8) BNNTs toward PH 3  and NH 3  gases have been examined. According to the obtained results, PH 3  and NH 3  molecules were more likely to be absorbed on the Pt B,N -doped and V N -defected BNNT with relatively higher  E  ad  compared with the pristine and V B -defected BNNTs. Therefore the order of the obtained  E  ad  were Pt B -doped BNNT/NH 3 &gt;Pt B -doped BNNT/PH 3 &gt;Pt N -doped BNNT/NH 3 &gt;Pt N -doped BNNT/PH 3  for the Pt B,N -doped BNNTs, and V N -defected BNNT/NH 3 &gt;V N -defected BNNT/PH 3 &gt;V B -defected BNNT/NH 3 &gt;V B -defected BNNT/PH 3  for the V B  ,  N -defected BNNTs systems. The partial density of states (PDOS) of the adsorption systems indicated the strong interaction between the adsorbed PH 3  and NH 3  molecules and the substrates, i.e. Pt B,N -doped BNNT and V N -defected BNNT. Therefore, it can concluded that the Pt B,N -doped and V N -defected BNNTs have potential applicability in the gas-sensing detection of PH 3  and NH 3  with good sensitivity.

XH 3 (X=P or N) Adsorption on Pristine, Pt-Doped and Vacancy-Defective (8,8) Boron Nitride Nanotubes: DFT Calculations