Surface engineered phosphorene using boron and arsenic doping/Co-doping for Co-optimizing the adsorption stability, transduction, and recovery of CO, NO, and SO gases – A density functional theory perspective

In this work, for the first time, the effects of non-metallic Boron (B), Arsenic (As) substitutional doping as well as co-doping at different lattice positions of monolayer Phosphorene (Ph) have been extensively investigated for Carbon Monoxide (CO), Sulphur Monoxide (SO), and Nitrogen Monoxide (NO) adsorption using first principle calculation. The electronic configurations and effects of relative dopant positions (for co-doping) on atomic sub-planes of Ph significantly influence the molecular adsorptions of these monoxides, whereas the charge transfer is dominated by the molecular orientations and charge distributions of the gas molecule and host atoms near adsorption sites. The B doping notably increases the adsorption strength for each monoxide, wherein As doping increases the adsorption for CO and NO adsorption and reduces the strength for SO compared to pristine Ph. In contrast, B/As co-doping significantly and moderately increases the strength of CO/NO and SO adsorption, respectively. The co-doping exhibits a shorter recovery time while retaining adsorption stability for CO and NO. Moreover, doping/co-doping notably increases the charge transfer after NO adsorption. Finally, the NO and SO adsorptions severely alter the distribution of electronic states near the band edges, which results in significant modulations in the energy band structure of the co-doped lattice.