Ab initio investigation of pristine and doped single-walled boron nitride nanotubes as acetone sensor

Abstract

The sensor properties of single-walled boron nitride nanotubes (BNNTs) towards acetone are studied by investigating the intermolecular interactions of acetone with a serials of pristine and doped BNNTs. Density-functional theory (DFT) with empirical dispersion corrected is adopted to explore the adsorption properties of acetone on the surface of BNNT. Results show that acetone binds strong to the surface of pristine BNNTs with small diameter and the adsorption energy decreases significantly as the tube diameter increases. The adsorption of acetone on serials of doped BNNTs (Al, Si, Cu, Co, Ni, Ga, and Ge) shows that the adsorption of acetone on BNNT can be strengthened by the doped impurity. With the analysis of charge density, density of states, molecular orbitals, and the noncovalent interaction index (NCI), the study shows that the sensitivity of BNNT-based chemical gas sensor towards acetone can be remarkable improved by introducing appropriate dopant. The study also reveals the potential application of BNNT as sensor for the detection of acetone molecule.