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