Bilayer β‐Arsenic Phosphide as a Sensing Element for Acetone and Methyl Ethyl Ketone—A DFT and NCI Analysis

ABSTRACT

In the proposed work, we utilized a bilayer β‐arsenic phosphide (bβ‐AsP) as a sensing material to detect toxic ketones with the aid of the density functional theory (DFT) method. The stability of the proposed materials is confirmed by formation energy, phonon band spectrum, and ab initio molecular dynamics (AIMD) simulation. Adsorption and sensing properties of acetone and methyl ethyl ketone were systematically investigated on both monolayer and bilayer of the β‐AsP. The results show that the addition of a layer enhances the sensitivity and adsorption energy toward the molecules. Besides, the negative adsorption energies indicate successful adsorption, and the energy values lie in the physisorption regime. The electronic and surface properties of bβ‐AsP are studied with the support of band structure, projected density of states (PDOS) spectrum, electron localization function (ELF), and electron density difference (EDD) plots. Furthermore, the work function is employed to ensure the sensitivity of bβ‐AsP toward the ketones. Additionally, the existence of non‐covalent interactions (NCI) among complex structures is validated by NCI‐ reduced density gradient (RDG) analysis. It implies that the bβ‐AsP can be efficiently utilized as a reusable chemical sensor toward toxic ketones.