Boron-nitride nanostructures for the detection of harmful gases (CO, CO2, H2S, N2O, and SO2)

Abstract

Boron-nitride (BN) structures are considered materials with several applications, including sensing platforms. Through density functional theory calculations based on the PBE-D3/6-311G(d,p) level of theory, we propose the boron-nitride nanosheet, armchair nanotube (5,5), and fullerene as possible sensors for the harmful gases CO, CO2, H2S, N2O, and SO2. According to our results, the systems exhibit adsorption energies of −0.10 eV to −1.26 eV, and remarkable electronic parameters such as chemical potential, energy gap, and HOMO and LUMO energies, ideal for serving as chemical sensors of such pollutant gases. The nanostructures can be selective to sense a particular gas, mainly CO, N2O, and SO2. Additionally, we note a dramatic change in the electrical conductivity up to 2.14 eV, and low recovery time from 15 μs to 6.2 s. Finally, the BNNS-SO2, BNNT-N2O, BNNT-SO2, and BNF-CO are the more promissory systems to be used as chemical sensors of SO2, N2O, and CO.