A comparative DFT study of H₂S adsorption and sensor properties of pristine, mono- and bimetallic cobalt doped arsenene

The adsorption and sensor performance of atmospheric hazardous gas H2S on pristine, Co and Co2-doped arsenene monolayers were investigated by density function theory. By comparative analyzing the parameters of density of state, adsorption energy, charge transfer, energy band structure, recovery time and sensitivity of three systems, the excellent degree of the adsorption performance for H2S was revealed. The findings show that the pristine arsenene monolayer exhibits poor sensor properties for H2S gas. After the doping of Co metal atoms, the adsorption properties of arsenene are significantly improved. Therefore, the study reveals that Co monoatomic doped arsenene can be used as a sensor and Co2 diatomic doped arsenene can be used as an adsorbent for H2S. The study indicates that the doping of Co can produce better sensing performance than pristine arsenene, which provides valuable guidance for research on arsenene as gas sensor or adsorbent.