Hydrogen sulfide gas sensor using osmium doped graphene nanoribbon: An insights from DFT study

• Published in: Materials letters Vol. 306; p. 130986
• Main Authors: R., Deji, Choudhary, B.C., Sharma, Ramesh K.
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01-01-2022; Elsevier BV
• Subjects: Adsorption; Carbon materials; Configurations; First principles; Gas sensors; Graphene; Hydrogen sulfide; Hydrogen sulphide; Materials science; Nanoribbons; Osmium; Sensors; Simulation and modelling; Hydrogen sulphide; Simulation and modelling; Sensors; Adsorption; Carbon materials; Osmium
• ISSN: 0167-577X; 1873-4979
• DOI: 10.1016/j.matlet.2021.130986

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•Graphene nanoribbon doped with Osmium (Os-ArGNRs) is reported for H2S sensing.•H2S shows strong interaction with Os doped ArGNRs at one-edge and both edges.•Adsorption energy of single & both–edge doping is −6.67 eV and −9.67 eV respectively.•Adsorption energies for Os-AGNR are 26 times and 38 times more than undoped ArGNR.•Both edge doped Os-AGNRs shows band gap change from semiconductor to metallic.
First Principles adsorption phenomenon of Hydrogen Sulfide (H2S) gas on surface of undoped armchair graphene nanoribbon (AGNRs) and Osmium doped AGNRs (Os-AGNRs) is reported. Adsorption energies and electronic properties of AGNRs doped with osmium atom in three possible configurations like one-edge doped, center doped and both-edge doped has been investigated theoretically using DFT. Results of adsorption energies revealed that undoped AGNR is insensitive to H2S gas with adsorption energy of about −0.25 eV. Whereas, osmium doped AGNRs at one-edge and both–edge doped position is having adsorption energies −6.67 eV and −9.67 eV, which is nearly 26 times and 38 times more than undoped AGNR. The both edges doped configuration shows significant variation in band gap after adsorption of gas. The study suggests that this novelboth edges doped Os-AGNRmaterial can be highly suitablefor H2S gas adsorption and sensing applications.