2015
DOI: 10.1063/1.4922049
|View full text |Cite
|
Sign up to set email alerts
|

Mechanism of charge transfer and its impacts on Fermi-level pinning for gas molecules adsorbed on monolayer WS2

Abstract: Density functional theory calculations were performed to assess changes in the geometric and electronic structures of monolayer WS2 upon adsorption of various gas molecules (H2, O2, H2O, NH3, NO, NO2, and CO). The most stable configuration of the adsorbed molecules, the adsorption energy, and the degree of charge transfer between adsorbate and substrate were determined. All evaluated molecules were physisorbed on monolayer WS2 with a low degree of charge transfer and accept charge from the monolayer, except fo… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
5

Citation Types

15
128
0

Year Published

2016
2016
2024
2024

Publication Types

Select...
7

Relationship

0
7

Authors

Journals

citations
Cited by 130 publications
(143 citation statements)
references
References 32 publications
(49 reference statements)
15
128
0
Order By: Relevance
“…4c, and these values are tabulated in Table 1, together with values found in the literature for comparison (values were converted to eV for easier comparison). The adsorption energies obtained using TPTEM are similar to reported theoretical and experimental values of the adsorption energy for physisorbed O 2 molecules on WS 2 22 and on graphene and HOPG 19, 20, 2426 . The chemistry and morphology of the supporting substrate significantly influence molecular interaction in graphene 43, 44 and possibly in other 2D materials as well.…”
Section: Resultssupporting
confidence: 83%
See 3 more Smart Citations
“…4c, and these values are tabulated in Table 1, together with values found in the literature for comparison (values were converted to eV for easier comparison). The adsorption energies obtained using TPTEM are similar to reported theoretical and experimental values of the adsorption energy for physisorbed O 2 molecules on WS 2 22 and on graphene and HOPG 19, 20, 2426 . The chemistry and morphology of the supporting substrate significantly influence molecular interaction in graphene 43, 44 and possibly in other 2D materials as well.…”
Section: Resultssupporting
confidence: 83%
“…Simulations show that charge transfer occurs between the O 2 molecules and carbon atoms in graphene 19 , and similarly for other 2D materials 11, 22 , supporting the possibility of the existence of these electric dipoles. If we denote the modified driving field due to the presence of adsorbates as E d ,2  =  E d ,1  +  E dipole , then the change in the THz emission from graphene/InP due to O 2 adsorbates can be obtained using equations (1) and (2) as,where the subscripts 2 and 1 represent the state with (unannealed) and without (annealed at 445 K) adsorbed O 2 , respectively.…”
Section: Resultsmentioning
confidence: 56%
See 2 more Smart Citations
“…At room temperature, physisorption predominates over the interaction of NO 2 and other gases with the surface of transition metal disulfides . The adsorption of various gases on WS 2 and MoS 2 monolayers, as well as single‐wall MoS 2 nanotubes, was intensively studied by first‐principles calculations . Both oxygen and nitrogen dioxide were shown to be acceptors, inducing a charge transfer from WS 2 or MoS 2 to the adsorbed O 2 or NO 2 molecules, whereas importantly, the charge transfer to NO 2 is stronger than to the oxygen molecules.…”
Section: Resultsmentioning
confidence: 99%