First-Principles Investigation of the Adsorption Behaviors of CH 2 O on BN, AlN, GaN, InN, BP, and P Monolayers

摘要

CH 2 O is a common toxic gas molecule that can cause asthma and dermatitis in humans. In this study the adsorption behaviors of the CH 2 O adsorbed on the boron nitride (BN), aluminum nitride (AlN), gallium nitride (GaN), indium nitride (InN), boron phosphide (BP), and phosphorus (P) monolayers were investigated using the first-principles method, and potential materials that could be used for detecting CH 2 O were identified. The gas adsorption energies, charge transfers and electronic properties of the gas adsorption systems have been calculated to study the gas adsorption behaviors of CH 2 O on these single-layer materials. The electronic characteristics of these materials, except for the BP monolayer, were observed to change after CH 2 O adsorption. For CH 2 O on the BN, GaN, BP, and P surfaces, the gas adsorption behaviors were considered to follow a physical trend, whereas CH 2 O was chemically adsorbed on the AlN and InN monolayers. Given their large gas adsorption energies and high charge transfers, the AlN, GaN, and InN monolayers are potential materials for CH 2 O detection using the charge transfer mechanism.