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dc.contributor.authorVovusha, Hakkim
dc.contributor.authorHussain, Tanveer
dc.contributor.authorSajjad, Muhammad
dc.contributor.authorLee, Hoonkyung
dc.contributor.authorKarton, Amir
dc.contributor.authorAhuja, Rajeev
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2019-10-01T12:25:05Z
dc.date.available2019-10-01T12:25:05Z
dc.date.issued2019-08-09
dc.identifier.citationVovusha, H., Hussain, T., Sajjad, M., Lee, H., Karton, A., Ahuja, R., & Schwingenschlögl, U. (2019). Sensitivity enhancement of stanene towards toxic SO2 and H2S. Applied Surface Science, 495, 143622. doi:10.1016/j.apsusc.2019.143622
dc.identifier.doi10.1016/j.apsusc.2019.143622
dc.identifier.urihttp://hdl.handle.net/10754/656822
dc.description.abstractAdsorption 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.
dc.description.sponsorshipThe 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.
dc.publisherElsevier BV
dc.relation.urlhttps://linkinghub.elsevier.com/retrieve/pii/S0169433219324195
dc.rightsNOTICE: this is the author’s version of a work that was accepted for publication in Applied Surface Science. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Applied Surface Science, [[Volume], [Issue], (2019-08-09)] DOI: 10.1016/j.apsusc.2019.143622 . © 2019. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subjectNanosheet
dc.subjectAdsorption
dc.subjectDoping
dc.subjectWork function
dc.titleSensitivity enhancement of stanene towards toxic SO2 and H2S
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalApplied Surface Science
dc.rights.embargodate2021-08-09
dc.eprint.versionPost-print
dc.contributor.institutionSchool of Molecular Sciences, The University of Western Australia, Perth, WA 6009, Australia
dc.contributor.institutionDepartment of Physics, Konkuk University, Seoul 05029, Republic of Korea
dc.contributor.institutionCondensed Matter Theory Group, Department of Physics and Astronomy, Box 516, Uppsala University, 75120 Uppsala, Sweden
dc.contributor.institutionApplied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH), 10044 Stockholm, Sweden
kaust.personVovusha, Hakkim
kaust.personSajjad, Muhammad
kaust.personSchwingenschlögl, Udo
dc.date.published-online2019-08-09
dc.date.published-print2019-11


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