Comparative analysis of sensing characteristics of Rh-doped defect h-BN monolayer to C4F7N decomposition components under partial discharge

Abstract

With the booming development of 2D materials after the discovery of graphene, hexagonal boron nitride monolayer, which is extensively used in gas sensors, has attracted widespread attention due to its idiographic physicochemical properties. Based on the density functional theory, the structural and adsorption characteristics of Rh-doped defect h-BN monolayer towards C4F7N decomposition components are investigated. C4F7N is considered an environment-friendly gas that can replace SF6. Under partial discharge conditions or high-energy density conditions, it will react with trace water vapour and inevitably decompose into gases such as CF4, COF2, C2F5CN, and CF3CN. The changes of electronic properties of defect h-BN monolayer after doped with Rh atom and their sensing behaviour for CF4, COF2, C2F5CN, CF3CN are studied. The gas sensor shows unique sensitivity and selectivity for the gases, and the adsorption capacity is ranked as CF3CN > C2F5CN > COF2 > CF4. Calculation results lay a key foundation for designing a resistive chemical gas sensor used in in electronic equipment.