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 (ΔE(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.