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Superior gas sensing properties of beta-In2Se3: A first-principles investigation
King Abdulaziz Univ, Saudi Arabia.
Linnaeus University, Faculty of Technology, Department of Physics and Electrical Engineering. Linnaeus University, Linnaeus Knowledge Environments, Advanced Materials.ORCID iD: 0000-0003-4409-0100
King Abdulaziz Univ, Saudi Arabia.ORCID iD: 0000-0002-9715-6655
2022 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 201, article id 110880Article in journal (Refereed) Published
Abstract [en]

Using first-principles calculations, we report structural and electronic properties of CO, NO2 and NO molecular adsorption on beta-In2Se3 in comparison to a previous study on a-phase. Analysis and comparison of adsorption energies and extent of charge transfer indicates beta-In2Se3 to be selective in detecting gas molecules. We found NO molecules acting as charge donor whereas CO and NO2 molecules as charge acceptors, respectively, experiencing physisorption in all cases. Owing to enhanced adsorption, faster desorption and improved selectivity of the gas molecules discussed in detail, we conclude beta-In2Se3 to be a superior gas sensing material ideal for chemoresistive-type gas sensing applications.

Place, publisher, year, edition, pages
Elsevier, 2022. Vol. 201, article id 110880
Keywords [en]
Gas sensing, Indium selenide, beta-In2Se3, Adsorption, Charge transfer, Density functional theory
National Category
Condensed Matter Physics
Research subject
Physics, Condensed Matter Physics
Identifiers
URN: urn:nbn:se:lnu:diva-112819DOI: 10.1016/j.commatsci.2021.110880ISI: 000704371600003Scopus ID: 2-s2.0-85115736742Local ID: 2021OAI: oai:DiVA.org:lnu-112819DiVA, id: diva2:1657647
Available from: 2022-05-11 Created: 2022-05-11 Last updated: 2023-01-18Bibliographically approved

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Sattar, Shahid

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