Zr-Doped h-BN Monolayer: A High-Sensitivity Atmospheric Pollutant-Monitoring Sensor

• Published in: Sensors (Basel, Switzerland) Vol. 22; no. 11; p. 4103
• Main Authors: Guo, Liang-Yan, Xia, Sheng-Yuan, Tan, Yaxiong, Huang, Zhengyong
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI AG 28.05.2022; MDPI
• Subjects: Adsorption; Boron; Energy; Gases; Internet of Things; nanomaterial; Nanomaterials; Optimization; Pollutants; Pollution; sensor; Sensors; simulation and modeling; Zr-doped h-BN monolayer; nanomaterial; simulation and modeling; sensor; Zr-doped h-BN monolayer
• ISSN: 1424-8220; 1424-8220
• DOI: 10.3390/s22114103

In the post-epidemic era, industrial production has gradually recovered, and the attendant air pollution problem has attracted much attention. In this study, the Zr-doped h-BN monolayer (Zr-BN) is proposed as a new gas sensor for air pollution. Based on density functional theory (DFT), we calculated and compared the adsorption energies (Eads), geometric parameters, the shortest distance between gas and substrate (dsub/gas), density of states (DOS), electron localization function (ELF), charge density difference (CDD), band structure, band gap energy change rate (ΔEg), and sensitivity (S) of Zr-BN adsorption systems (SO2F2, SOF2, SO2, NO, and CO2 adsorption systems). The results show that Zr-BN had strong adsorption and high sensitivity to the above-mentioned polluted gases, and the sensitivity was in the order of SOF2 > SO2F2 > CO2 > SO2 > NO. Therefore, this study provides a theoretical basis for the preparation of Zr-BN gas sensors and provides new ideas and methods for the development of other gas sensors.