Density Functional Theory Analysis of Gas Adsorption on Monolayer and Few Layer Transition Metal Dichalcogenides: Implications for Sensing
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Embargo End Date2020-09-10
Permanent link to this recordhttp://hdl.handle.net/10754/660011
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AbstractFirst-principles calculations are performed to compare the adsorption of CO, NH3, NO, and NO2 molecules on monolayer, bilayer, and heterobilayer MoS2 and WS2, using van der Waals corrected density functional theory. Only minor differences are demonstrated for the adsorption behaviors of the monolayer and bilayer systems despite fundamental differences in the electronic structure (direct versus indirect band gap). We also show that NO2 binds stronger to the sensor materials than the other gas molecules, resulting in enhanced charge transfer. Adsorption of paramagnetic NO and NO2 has significant impact on the electronic states, in contrast to adsorption of nonmagnetic CO and NH3.
CitationBabar, V., Vovusha, H., & Schwingenschlögl, U. (2019). Density Functional Theory Analysis of Gas Adsorption on Monolayer and Few Layer Transition Metal Dichalcogenides: Implications for Sensing. ACS Applied Nano Materials, 2(9), 6076–6080. doi:10.1021/acsanm.9b01642
SponsorsWe thank Sitansh Sharma for fruitful discussions. The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST.
PublisherAmerican Chemical Society (ACS)
JournalACS Applied Nano Materials