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

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 ( E ads ), geometric parameters, the shortest distance between gas and substrate ( d sub/gas ), density of states (DOS), electron localization function (ELF), charge density difference (CDD), band structure, band gap energy change rate (Δ E g ), and sensitivity ( S ) of Zr-BN adsorption systems (SO 2 F 2 , SOF 2 , SO 2 , NO, and CO 2 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 SOF 2 > SO 2 F 2 > CO 2 > SO 2 > 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.