Sensing properties of BN nanotube toward carcinogenic 4-chloroaniline: A computational study

•Pristine BN nanotube cannot detect para-chloroaniline molecule.•Para-chloroaniline attaches the intrinsic BN nanotube from its N atom, releasing energy of 0.65 eV.•Si-doped BN tube detects para-chloroaniline molecule.

The viability of using a BN nanotube for detection of para-chloroaniline molecule was studied by means of density functional theory calculations. The results indicate that the molecule prefers to be adsorbed on the intrinsic BN nanotube from its N atom, releasing energy of 0.65 eV without significant effect on the electrical conductivity of the tube. Thus, para-chloroaniline cannot be detected using this intrinsic nanotube. To overcome this problem, a nitrogen atom of the tube wall was replaced by a Si atom. It was shown that the Si-doped tube not only can adsorb the molecule strongly, but also may detect its presence because of the drastic increase of the electrical conductivity of the tube.

Graphical abstractSi-doped BN nanotube not only can adsorb 4-chloroaniline strongly, but also may detect its presence because of the drastic increase of the electrical conductivity of the tube.Figure optionsDownload full-size imageDownload as PowerPoint slide