Abstract
Using first-principles calculations, we investigate the adsorption of various gas molecules (H2, O2, H2O, NH3, NO, NO2, and CO) on monolayer MoS2. The most stable adsorption configuration, adsorption energy, and charge transfer are obtained. It is shown that all the molecules are weakly adsorbed on the monolayer MoS2 surface and act as charge acceptors for the monolayer, except NH3 which is found to be a charge donor. Furthermore, we show that charge transfer between the adsorbed molecule and MoS2 can be significantly modulated by a perpendicular electric field. Our theoretical results are consistent with the recent experiments and suggest MoS2 as a potential material for gas sensing application.
Highlights
Sensing gas molecules, especially toxic gas, is critical in environmental pollution monitoring and agricultural and medical applications [1]
While sensors made from semiconducting metal oxide nanowires [2,3], carbon nanotubes [4,5], etc. have been widely studied for gas detection for some time, graphene as a novel sensing material has further stimulated strong interests in the research community since Schedin et al [6] demonstrated that a micrometer-sized graphene transistor can be used to detect the ultimate concentration of molecules at room temperature, presenting a pronounced sensitivity many orders of magnitude higher than that of earlier sensors
We examine the electronic properties of monolayer MoS2 adsorbed with gas molecules
Summary
Especially toxic gas, is critical in environmental pollution monitoring and agricultural and medical applications [1]. For this reason, sensitive solid-state sensors with low noise and low power consumption are highly demanded. It is shown that sensitivity of this sensor can be further improved through introduction of the dopant or defect in graphene [10,11,12,13]. Despite these achievements, researchers continue to seek for novel sensitive sensors
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