An ab initio study of small gas molecule adsorption on the edge of N-doped sawtooth penta-graphene nanoribbons

Adsorption of the toxic gas molecules carbon monoxide (CO), dioxide (CO2) and ammonia (NH3 ) on edge N-doped sawtooth penta-graphene nanoribbons (N:SSPGNRs) was studied using first-principles methods. Basing our study density functional theory (DFT), we investigated adsorption configurations, energy, charge transfer, electronic properties CO-, CO2 - NH3- adsorbed ontoN:SSPGNRs. We found that CO are chemisorbed N:SSPGNR, while NH3 is physisorbed. Current-voltage (I–V) characteristics were also non-equilibrium Green’s function (NEGF) approach. Gas can modify current a device based N:SSPGNRs. The results indicate potential N:SSPGNRs for detection these molecules.