DOI: 10.1063/1.3033202. First-principles studies of water adsorption on graphene: The role of the substrate

First-principles studies of water adsorption on graphene: The role of the substrate

10.1063/1.3033202

Crossref journal-article

AIP Publishing

Applied Physics Letters (317)

Abstract

We investigate the electronic properties of graphene upon water adsorption and study the influence of the SiO2 substrate in this context using density functional calculations. Perfect suspended graphene is rather insensitive to H2O adsorbates, as doping requires highly oriented H2O clusters. For graphene on a defective SiO2 substrate, we find a strongly different behavior: H2O adsorbates can shift the substrate’s impurity bands and change their hybridization with the graphene bands. In this way, H2O can lead to doping of graphene for much lower adsorbate concentrations than for free hanged graphene. The effect depends strongly on the microscopic substrate properties.

Bibliography

Wehling, T. O., Lichtenstein, A. I., & Katsnelson, M. I. (2008). First-principles studies of water adsorption on graphene: The role of the substrate. Applied Physics Letters, 93(20).

Authors 3

Tim O. Wehling (first)
Alexander I. Lichtenstein (additional)
Mikhail I. Katsnelson (additional)

References 27 Referenced 307

10.1126/science.1102896 / Science (2004)
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T. J. Echtermeyer, M. C. Lemme, M. Baus, B. N. Szafranek, A. K. Geim, and H. Kurz, “A graphene-based electrochemical switch,” arXiv:0712.2026v1.
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{'key': '2023070220452893300_c18'}
{'key': '2023070220452893300_c19'}
T. Lankau, Habilitaion Thesis, University of Hamburg, 2004.
10.1063/1.2804871 / J. Chem. Phys. (2007)
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Dates

Type	When
Created	16 years, 9 months ago (Nov. 20, 2008, 6:18 p.m.)
Deposited	2 years, 2 months ago (July 2, 2023, 4:45 p.m.)
Indexed	1 week ago (Aug. 30, 2025, 12:21 p.m.)
Issued	16 years, 9 months ago (Nov. 17, 2008)
Published	16 years, 9 months ago (Nov. 17, 2008)
Published Online	16 years, 9 months ago (Nov. 20, 2008)
Published Print	16 years, 9 months ago (Nov. 17, 2008)

Funders 0

None

BibTeX

@article{Wehling_2008, title={First-principles studies of water adsorption on graphene: The role of the substrate}, volume={93}, ISSN={1077-3118}, url={http://dx.doi.org/10.1063/1.3033202}, DOI={10.1063/1.3033202}, number={20}, journal={Applied Physics Letters}, publisher={AIP Publishing}, author={Wehling, Tim O. and Lichtenstein, Alexander I. and Katsnelson, Mikhail I.}, year={2008}, month=nov }

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