New Paradigm for Gas Sensing by Two-Dimensional Materials

Vasudeo Pandurang Babar; Sitansh Sharma; Udo Schwingenschlögl

doi:10.1021/acs.jpcc.9b01313

New Paradigm for Gas Sensing by Two-Dimensional Materials

Vasudeo Pandurang Babar, Sitansh Sharma, Udo Schwingenschlögl

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29 Scopus citations

Abstract

The adsorption behavior and electronic transport properties of CO and NH3 molecules on para-C3Si and meta-C3Si monolayers are studied using first-principles calculations and the non-equilibrium Green's function method. The adsorption sites are determined along with their adsorption energies. It turns out that CO and NH3 molecules physisorb on both monolayers. The current-voltage characteristics show that the para-C3Si monolayer can be used to sense CO and NH3 gases with high sensitivity. In contrast to other two-dimensional materials, the sensing mechanism is not based on charge transfer but on the presence of Dirac states and their susceptibility to symmetry-breaking structural distortions.

Original language	English (US)
Pages (from-to)	13104-13109
Number of pages	6
Journal	Journal of Physical Chemistry C
Volume	123
Issue number	20
DOIs	https://doi.org/10.1021/acs.jpcc.9b01313
State	Published - May 8 2019

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).

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10.1021/acs.jpcc.9b01313

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title = "New Paradigm for Gas Sensing by Two-Dimensional Materials",

abstract = "The adsorption behavior and electronic transport properties of CO and NH3 molecules on para-C3Si and meta-C3Si monolayers are studied using first-principles calculations and the non-equilibrium Green's function method. The adsorption sites are determined along with their adsorption energies. It turns out that CO and NH3 molecules physisorb on both monolayers. The current-voltage characteristics show that the para-C3Si monolayer can be used to sense CO and NH3 gases with high sensitivity. In contrast to other two-dimensional materials, the sensing mechanism is not based on charge transfer but on the presence of Dirac states and their susceptibility to symmetry-breaking structural distortions.",

author = "Babar, {Vasudeo Pandurang} and Sitansh Sharma and Udo Schwingenschl{\"o}gl",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).",

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doi = "10.1021/acs.jpcc.9b01313",

language = "English (US)",

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AU - Babar, Vasudeo Pandurang

AU - Sharma, Sitansh

AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).

PY - 2019/5/8

Y1 - 2019/5/8

N2 - The adsorption behavior and electronic transport properties of CO and NH3 molecules on para-C3Si and meta-C3Si monolayers are studied using first-principles calculations and the non-equilibrium Green's function method. The adsorption sites are determined along with their adsorption energies. It turns out that CO and NH3 molecules physisorb on both monolayers. The current-voltage characteristics show that the para-C3Si monolayer can be used to sense CO and NH3 gases with high sensitivity. In contrast to other two-dimensional materials, the sensing mechanism is not based on charge transfer but on the presence of Dirac states and their susceptibility to symmetry-breaking structural distortions.

AB - The adsorption behavior and electronic transport properties of CO and NH3 molecules on para-C3Si and meta-C3Si monolayers are studied using first-principles calculations and the non-equilibrium Green's function method. The adsorption sites are determined along with their adsorption energies. It turns out that CO and NH3 molecules physisorb on both monolayers. The current-voltage characteristics show that the para-C3Si monolayer can be used to sense CO and NH3 gases with high sensitivity. In contrast to other two-dimensional materials, the sensing mechanism is not based on charge transfer but on the presence of Dirac states and their susceptibility to symmetry-breaking structural distortions.

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EP - 13109

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 20

ER -

New Paradigm for Gas Sensing by Two-Dimensional Materials

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