期刊
MATERIALS CHEMISTRY AND PHYSICS
卷 249, 期 -, 页码 -出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.matchemphys.2020.123006
关键词
S-vacancy SnS2; Adsorption and sensing; DFT method; DGA; Transformer oil
资金
- Natural Science Foundation of China [61906160, 61804127]
Chalcogen vacancies in transition metal dichalcogenides (TMDs) play an important role to tune the electronic property of the whole system. In this work, we using density functional theory studied the S-defected behavior on the SnS2 monolayer and related adsorption and sensing performances upon CO and C2H2 to explore the potential of S-defected SnS2 monolayer for DGA in transformer oil. Results indicated that S-vacancy could lead to strong ndoping for the pristine SnS2, which largely sways its electronic structure by inducing several novel states around the Fermi level. The vac-SnS2 performs desirable adsorption behavior towards two molecules, and gas adsorption in the S-vacancy can result in remarkable changes in the electronic property of vac-SnS2, including the greatly increased bandgap in C2H2 system while decreased bandgap in CO system, as well as the obviously raised work function. Based on these changes, we identified that vac-SnS(2 )monolayer could be a promising resistance-type sensing material for selective detection of CO and C2H2 in high electrical response. Our work would be meaningful to expound the S-vacancy behavior in SnS2 surface and to give a first insight into the exploration of vac-SnS(2 )monolayer as a new member of chemical resistance-type gas sensor to detect toxic gases.
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