DFT Insights into the Detection of NH₃, AsH₃, PH₃, CO₂, and CH₄ Gases with Pristine and Monovacancy Phosphorene Sheets

Density functional theory (DFT) calculations were employed to investigate the adsorption behavior of NH3, AsH3, PH3, CO2, and CH4 molecules on both pristine and mono-vacancy phosphorene sheets. The pristine phosphorene surface shows weak physisorption with all the gas molecules, inducing only minor changes in its structural and electronic properties. However, the introduction of mono-vacancies significantly enhances the interaction strength with NH3, PH3, CO2, and CH4. These variations are attributed to substantial charge redistribution and orbital hybridization in the presence of defects. The defective phosphorene sheet also exhibits enhanced adsorption energies, along with favorable sensitivity and recovery characteristics, highlighting its potential as a promising gas sensor for NH3, AsH3, PH3, CO2, and CH4 at ambient conditions.