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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.

Original languageEnglish
Article number676
Pages (from-to)1-8
Number of pages8
JournalMaterials
Volume12
Issue number4
DOIs
Publication statusPublished - 2019

    Research areas

  • CH O, First-principles calculation, Gas sensor, Monolayer materials

ID: 52663914