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

doi:10.1021/acsanm.9b01642

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 journal › Article › peer-review

57 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 language	English (US)
Pages (from-to)	6076-6080
Number of pages	5
Journal	ACS Applied Nano Materials
Volume	2
Issue number	9
DOIs	https://doi.org/10.1021/acsanm.9b01642
State	Published - Sep 10 2019

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: We 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.

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https://repository.kaust.edu.sa/bitstream/10754/660011/1/paper.pdf

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

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.",

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note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: We 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.",

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AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: We 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.

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N2 - 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.

AB - 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.

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

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