Sensitivity enhancement of stanene towards toxic SO2 and H2S

Hakkim Vovusha; Tanveer Hussain; Muhammad Sajjad; Hoonkyung Lee; Amir Karton; Rajeev Ahuja; Udo Schwingenschlögl

doi:10.1016/j.apsusc.2019.143622

Sensitivity enhancement of stanene towards toxic SO2 and H2S

Hakkim Vovusha, Tanveer Hussain, Muhammad Sajjad, Hoonkyung Lee, Amir Karton, Rajeev Ahuja, Udo Schwingenschlögl

Research output: Contribution to journal › Article › peer-review

18 Scopus citations

Abstract

Adsorption of S-containing gases on pristine, defective, and heteroatom doped stanene is studied for gas sensing applications by van der Waals corrected density functional theory. SO2 and H2S gas molecules are found to bind to pristine stanene too weakly to alter the electronic properties sufficiently for efficient gas sensing (binding energy of −0.20 and −0.33 eV, respectively). We demonstrate that vacancies and heteroatom doping can enhance the binding energy to −1.67 and −0.74 eV, respectively. It is found that presence of mono-vacancies, tri-vacancies, and In dopants at low concentrations in stanene results in considerable variations of the electronic properties in contact with S-containing gases, thus transforming stanene into an efficient sensing material.

Original language	English (US)
Pages (from-to)	143622
Journal	Applied Surface Science
Volume	495
DOIs	https://doi.org/10.1016/j.apsusc.2019.143622
State	Published - Aug 9 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). The National Institute of Supercomputing and Network/Korea Institute of Science and Technology Information supported HL with supercomputing resources including technical support (KSC-2018-CRE-0082). AK acknowledges an Australian Research Council (ARC) Future Fellowship (FT170100373). RA would like to thank the Carl Tryggers Stiftelse for Vetenskaplig Forskning (CTS) and Swedish Research Council (VR) for financial support. SNIC and SNAC are acknowledged for providing computing facilities.

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title = "Sensitivity enhancement of stanene towards toxic SO2 and H2S",

abstract = "Adsorption of S-containing gases on pristine, defective, and heteroatom doped stanene is studied for gas sensing applications by van der Waals corrected density functional theory. SO2 and H2S gas molecules are found to bind to pristine stanene too weakly to alter the electronic properties sufficiently for efficient gas sensing (binding energy of −0.20 and −0.33 eV, respectively). We demonstrate that vacancies and heteroatom doping can enhance the binding energy to −1.67 and −0.74 eV, respectively. It is found that presence of mono-vacancies, tri-vacancies, and In dopants at low concentrations in stanene results in considerable variations of the electronic properties in contact with S-containing gases, thus transforming stanene into an efficient sensing material.",

author = "Hakkim Vovusha and Tanveer Hussain and Muhammad Sajjad and Hoonkyung Lee and Amir Karton and Rajeev Ahuja 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). The National Institute of Supercomputing and Network/Korea Institute of Science and Technology Information supported HL with supercomputing resources including technical support (KSC-2018-CRE-0082). AK acknowledges an Australian Research Council (ARC) Future Fellowship (FT170100373). RA would like to thank the Carl Tryggers Stiftelse for Vetenskaplig Forskning (CTS) and Swedish Research Council (VR) for financial support. SNIC and SNAC are acknowledged for providing computing facilities.",

year = "2019",

month = aug,

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doi = "10.1016/j.apsusc.2019.143622",

language = "English (US)",

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T1 - Sensitivity enhancement of stanene towards toxic SO2 and H2S

AU - Vovusha, Hakkim

AU - Hussain, Tanveer

AU - Sajjad, Muhammad

AU - Lee, Hoonkyung

AU - Karton, Amir

AU - Ahuja, Rajeev

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). The National Institute of Supercomputing and Network/Korea Institute of Science and Technology Information supported HL with supercomputing resources including technical support (KSC-2018-CRE-0082). AK acknowledges an Australian Research Council (ARC) Future Fellowship (FT170100373). RA would like to thank the Carl Tryggers Stiftelse for Vetenskaplig Forskning (CTS) and Swedish Research Council (VR) for financial support. SNIC and SNAC are acknowledged for providing computing facilities.

PY - 2019/8/9

Y1 - 2019/8/9

N2 - Adsorption of S-containing gases on pristine, defective, and heteroatom doped stanene is studied for gas sensing applications by van der Waals corrected density functional theory. SO2 and H2S gas molecules are found to bind to pristine stanene too weakly to alter the electronic properties sufficiently for efficient gas sensing (binding energy of −0.20 and −0.33 eV, respectively). We demonstrate that vacancies and heteroatom doping can enhance the binding energy to −1.67 and −0.74 eV, respectively. It is found that presence of mono-vacancies, tri-vacancies, and In dopants at low concentrations in stanene results in considerable variations of the electronic properties in contact with S-containing gases, thus transforming stanene into an efficient sensing material.

AB - Adsorption of S-containing gases on pristine, defective, and heteroatom doped stanene is studied for gas sensing applications by van der Waals corrected density functional theory. SO2 and H2S gas molecules are found to bind to pristine stanene too weakly to alter the electronic properties sufficiently for efficient gas sensing (binding energy of −0.20 and −0.33 eV, respectively). We demonstrate that vacancies and heteroatom doping can enhance the binding energy to −1.67 and −0.74 eV, respectively. It is found that presence of mono-vacancies, tri-vacancies, and In dopants at low concentrations in stanene results in considerable variations of the electronic properties in contact with S-containing gases, thus transforming stanene into an efficient sensing material.

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DO - 10.1016/j.apsusc.2019.143622

M3 - Article

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VL - 495

SP - 143622

JO - Applied Surface Science

JF - Applied Surface Science

ER -

Sensitivity enhancement of stanene towards toxic SO2 and H2S

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