First-Principles Investigation of the Adsorption Behaviors of CH₂O on BN, AlN, GaN, InN, BP, and P Monolayers.

Guoqi Zhang,Daoguo Yang,Chuang Feng,Hongbo Qin

doi:10.3390/ma12040676

Guoqi Zhang, Daoguo Yang + Show 2 more

Open Access

https://doi.org/10.3390/ma12040676

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Abstract

CH2O is a common toxic gas molecule that can cause asthma and dermatitis in humans. In this study the adsorption behaviors of the CH2O 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 CH2O 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 CH2O on these single-layer materials. The electronic characteristics of these materials, except for the BP monolayer, were observed to change after CH2O adsorption. For CH2O on the BN, GaN, BP, and P surfaces, the gas adsorption behaviors were considered to follow a physical trend, whereas CH2O 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 CH2O detection using the charge transfer mechanism.

Highlights

In the past years monolayer 2D materials have elicited increasing attention because of their superior thermal, mechanical, and optoelectronic properties [1,2]
Various theoretical works and experiments have proved that boron nitride (BN), aluminum nitride (AlN), gallium nitride (GaN), indium nitride (InN), boron phosphide (BP), and P are potential sensitive materials that can be applied in gas sensors [19,21,22,23,24,25]
All the calculations related to the interactions between CH2 O and the monolayer substrates (i.e., BN, AlN, GaN, InN, BP, and P) were performed based on density functional theory (DFT) [30], using the Dmol3 package [31]

Summary

Introduction

In the past years monolayer 2D materials have elicited increasing attention because of their superior thermal, mechanical, and optoelectronic properties [1,2]. Studies that focus on the applications of monolayer materials are attractive because these materials exhibit excellent performance in both gas sensors and optoelectronic devices [2,3]. Graphene-like GaN monolayers exhibit high electronic mobility, indicating their excellent potential for application in nanoelectronics [11]. P are critical raw materials for the EU while they are not critical for China [17], and the application of Owing to their atomic thicknesses, large surface areas, and excellent electrical properties, monolayer 2D materials can become the new-generation sensitive materials of gas sensors [18]. Various theoretical works and experiments have proved that BN, AlN, GaN, InN, BP, and P are potential sensitive materials that can be applied in gas sensors [19,21,22,23,24,25]. This work can help researchers to study and predict the application of the six monolayer substrates in detecting CH2 O

Materials and Methods

Results and Discussion

O an Charge density differences for the

Band structures of CH

O is adsorbed determine occurrence new chemical