CO2 adsorption on Fe-doped graphene nanoribbons: First principles electronic transport calculations

Golibjon Berdiyorov, H. Abdullah, M. Al Ezzi, G. V. Rakhmatullaeva, H. Bahlouli, N. Tit

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

Decoration of graphene with metals and metal-oxides is known to be one of the effective methods to enhance gas sensing and catalytic properties of graphene. We use density functional theory in combination with the nonequilibrium Green’s function formalism to study the conductance response of Fe-doped graphene nanoribbons to CO2 gas adsorption. A single Fe atom is either adsorbed on graphene’s surface (aFe-graphene) or it substitutes the carbon atom (sFe-graphene). Metal atom doping reduces the electronic transmission of pristine graphene due to the localization of electronic states near the impurities. The reduction in the transmission is more pronounced in the case of aFe-graphene. In addition, the aFe-graphene is found to be less sensitive to the CO2 molecule attachment as compared to the sFe-graphene system. Pristine graphene is also found to be less sensitive to the molecular adsorption. Since the change in the conductivity is one of the main outputs of sensors, our findings will be useful in developing graphene-based solid-state gas sensors.

Original languageEnglish
Article number125102
JournalAIP Advances
Volume6
Issue number12
DOIs
Publication statusPublished - 1 Dec 2016

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graphene
adsorption
electronics
gases
atoms
sensors
metals
attachment
metal oxides
Green's functions
substitutes
density functional theory
formalism
solid state
impurities
conductivity
output
carbon

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

CO2 adsorption on Fe-doped graphene nanoribbons : First principles electronic transport calculations. / Berdiyorov, Golibjon; Abdullah, H.; Al Ezzi, M.; Rakhmatullaeva, G. V.; Bahlouli, H.; Tit, N.

In: AIP Advances, Vol. 6, No. 12, 125102, 01.12.2016.

Research output: Contribution to journalArticle

Berdiyorov, Golibjon ; Abdullah, H. ; Al Ezzi, M. ; Rakhmatullaeva, G. V. ; Bahlouli, H. ; Tit, N. / CO2 adsorption on Fe-doped graphene nanoribbons : First principles electronic transport calculations. In: AIP Advances. 2016 ; Vol. 6, No. 12.
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