Computational evaluation of sensing properties of a novel 2D diboron dinitride for detecting toxic gas molecules. (July 2023)

• Record Type: Journal Article
• Authors: Xu, Renhao; Kong, Fan; Wan, Jia; Guo, Jiyuan
• Is Part Of: Applied geography. Volume 161(2023)
• Publication Date: 2023-07
• Subjects: 2D diboron dinitride -- First-principles calculation -- Gas sensor -- Recovery time -- External electric field; Geography -- Periodicals; Human geography -- Periodicals; Human ecology -- Periodicals; 910
• DOI: 10.1016/j.mssp.2023.107446
• Languages: English
• ISSNs: 0143-6228

Abstract

Abstract: 2D materials have the potential for superior sensing performance due to their distinctive surface properties. In this study, the sensing properties of a novel 2D diboron dinitride (n-BN) material for detecting four toxic gas molecules (H2 S, NH3, SO2, and NO2 ) with and without an external electric field are investigated by the first-principles calculation method. The results show that the NO2 molecule has excellent trapping characteristics and sensing properties on the n-BN monolayer due to its significant adsorption energy (−2.06eV) and significant changes in conductance. It has a medium affinity for H2 S, NH3, and SO2 molecules and a feasible recovery time for NH3 and SO2 molecules at room temperature. Meanwhile, the adsorption energy of NH3 is approximately linearly increased with the magnitude of the external electric field along the adding direction, which is different from the parabolic form of the other three gas molecules. The recovery time of H2 S can be adjusted more suitable by adjusting the external electric field at room temperature. Combining these sensing properties, the 2D n-BN monolayer is expected to be an excellent sensitive gas detection material for H2 S, NH3, and SO2 gas molecules, and a scavenger for NO2 gas molecules. Graphical abstract: Image 1 Highlights: The n-BN monolayer is an excellent sensitive gas detection material for H2 S, NH3, and SO2 gas molecules. NO2 molecule has excellent trapping characteristics on the n-BN monolayer. The n-BN monolayer has been changed from a semiconductor to a metal after absorbing the NO2 molecule. The recovery time of H2 S can be adjusted to a reasonable range by the external electrical field.