2013
DOI: 10.1186/1556-276x-8-425
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Adsorption of gas molecules on monolayer MoS2 and effect of applied electric field

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 signi… Show more

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Cited by 643 publications
(540 citation statements)
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“…Molecular adsorption plays an important role in many applications, such as catalysis [1][2][3], molecular sensing [4,5], photovoltaics [6,7], and chemical separation [8,9]. The adsorption process typically involves changes in the physical or chemical properties of the adsorbed molecule and the adsorbing surface.…”
Section: Introductionmentioning
confidence: 99%
“…Molecular adsorption plays an important role in many applications, such as catalysis [1][2][3], molecular sensing [4,5], photovoltaics [6,7], and chemical separation [8,9]. The adsorption process typically involves changes in the physical or chemical properties of the adsorbed molecule and the adsorbing surface.…”
Section: Introductionmentioning
confidence: 99%
“…It has been reported in literature from photoluminescence measurements that physisorption of H 2 O and O 2 molecules leads to a reduction of the charge carrier density in MoS 2 [12,14].The physisorbed molecules act as molecular gates [12,15] [12,14]. These values are for defect free crystals.…”
mentioning
confidence: 96%
“…The impact of substrates [10,11], the gaseous environment as well as of adsorbates [12][13][14] on the optoelectronic properties of 2D materials have been reported. The atomistic interfaces offer the opportunity of novel route for interfacial engineering of electronic, optical and optoelectronic properties [10,12,15,16].…”
mentioning
confidence: 99%
“…According to Ref. [19], STM observation of multiple high-coordination adsorption sites allows to identify these defects as adsorbed CO molecules. Intercalation by CO molecules can provide more robust boundary conditions for phonon interference, because of local binding between the islands and the substrate induced by their dipole moments.…”
Section: Methodsmentioning
confidence: 99%