期刊
CHEMICAL PHYSICS LETTERS
卷 689, 期 -, 页码 185-189出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2017.10.026
关键词
Graphyne; Gas molecules; First-principles
资金
- National Natural Science Foundation of China [11274073, 61675045]
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 gamma-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 gamma-graphyne can be used as sensitive sensor for selectively detecting NO2 or NO molecules. (C) 2017 Elsevier B.V. All rights reserved.
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