Density Functional Theory Analysis of Gas Adsorption on Monolayer and Few Layer Transition Metal Dichalcogenides: Implications for Sensing

Vasudeo Pandurang Babar, Hakkim Vovusha, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

15 Scopus citations

Abstract

First-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.
Original languageEnglish (US)
Pages (from-to)6076-6080
Number of pages5
JournalACS Applied Nano Materials
Volume2
Issue number9
DOIs
StatePublished - Sep 10 2019

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