First-principles study of gas adsorption on γ-graphyne

[Display omitted] •The energy gap of γ-graphyne can be bridged by the adsorption of NO2 or NO molecules.•The adsorption of NH3, CO, H2S or SO2 molecule has little effect on the energy gap of γ-graphyne.•Theγ-graphyne-based sensor for selectively detecting NO2 or NO has high sensitivity. Inspired by...

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Bibliographic Details
Published inChemical physics letters Vol. 689; pp. 185 - 189
Main Authors Zhang, Peng, Song, Quan, Zhuang, Jun, Ning, Xi-Jing
Format Journal Article
LanguageEnglish
Published Elsevier B.V 01.12.2017
Subjects
First-principles
Gas molecules
Graphyne
Gas molecules
Graphyne
First-principles
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Summary:[Display omitted] •The energy gap of γ-graphyne can be bridged by the adsorption of NO2 or NO molecules.•The adsorption of NH3, CO, H2S or SO2 molecule has little effect on the energy gap of γ-graphyne.•Theγ-graphyne-based sensor for selectively detecting NO2 or NO has high sensitivity. Inspired by recent successes in the development of graphene-based gas sensors capable of single gas molecule detection, we investigate the adsorption of gas molecules (NO, NO2, NH3, CO, SO2 and H2S) on γ-graphyne which has an energy gap of 0.49 eV via first-principle calculations. The results show that the adsorption of NO (or NO2) at an adsorption density of above 2% (or 4%) can change the graphyne from semiconductor to semimetal or metal, while the other molecules have little effect on the energy gap, suggesting that γ-graphyne can be used as sensitive sensor for selectively detecting NO2 or NO molecules.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2017.10.026