A computational study on the potential application of yne-BN monolayer for selective detection of NO and CO gases

Abstract

We computationally investigated the reactivity and sensitivity of a graphyne-like boron nitride nanosheet (yne-BN) toward the CO and NO gases. Our calculations showed that the CO and NO gases mainly adsorb on the boron atom of –B=N– linkages, releasing energies of 51.8 and 39.7 kJ/mol, respectively. The yne-BN electronic properties did not sensibly change by the CO gas adsorption, but the NO gas largely stabilized its LUMO level and significantly increased the electrical conductivity. This is explained based on the different electronic structure of the CO and NO molecules. Also, by the NO adsorption, the work function (Φ) of yne-BN was considerably reduced from 5.59 to 4.70 eV, changing the field emission electron current which can help to detect this gas. A short recovery time about 0.9 μs was predicted for the NO desorption. By increasing the NO concentration, the HOMO–LUMO gap of yne-BN more decreases, more increasing the electrical conductivity. We concluded that the yne-BN sheet is a promising electronic or Φ-type sensor for the selective detection of NO gas at the presence of CO gas.