BN Nanotube Serving as a Gas Chemical Sensor for N2O by Parallel Electric Field

Density functional theory calculations were performed to understand the electronic properties of C24, B12N12, B12P12, and (6, 0) BNNT interacted with N2O molecule in the presence and absence of an external electric field using the B3LYP method and 6-31G** basis set. The adsorption of N2O from O-side on the surface of (6, 0) BNNT has high sensitivity in comparison with B12N12 nano-cage. The adsorption energy of N2O (O-side) on the sidewalls of B12N12 and BNNT in the presence of an electric field are −21.01 and −15.48 kJ mol−1, respectively. Our results suggest that in the presence of an electric field, the B12N12 nano-cage is the more energetically notable upon the N2O adsorption than (6, 0) BNNT, C24, and B12P12. Whereas, our results indicate that the electronic property of BNNT is more sensitive to N2O molecule at the presence of an electric field than B12N12 nano-cage. It is anticipated that BNNT could be a favorable gas sensor for the detection of N2O molecule.