Resumo

TIEN, Nguyen Thanh; THUAN, Le Vo Phuong  e  YEN MI, Tran. An ab initio study of small gas molecule adsorption on the edge of N-doped sawtooth penta-graphene nanoribbons. Pap. Phys. [online]. 2021, vol.13, pp.21-30. ISSN 1852-4249.  http://dx.doi.org/https://doi.org/10.4279/pip.130003.

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 rst-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.

Palavras-chave : Gas molecules; Penta-graphene nanoribbon; Adsorption; Ab initio; Gas Sensor.

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