Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/161229
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dc.contributor.authorKripalani, Devesh Rajuen_US
dc.contributor.authorSun, Ping-Pingen_US
dc.contributor.authorLin, Pamelaen_US
dc.contributor.authorXue, Mingen_US
dc.contributor.authorZhou, Kunen_US
dc.date.accessioned2022-08-22T02:27:14Z-
dc.date.available2022-08-22T02:27:14Z-
dc.date.issued2021-
dc.identifier.citationKripalani, D. R., Sun, P., Lin, P., Xue, M. & Zhou, K. (2021). Vacancies and dopants in two-dimensional tin monoxide: an ab initio study. Applied Surface Science, 538, 147988-. https://dx.doi.org/10.1016/j.apsusc.2020.147988en_US
dc.identifier.issn0169-4332en_US
dc.identifier.urihttps://hdl.handle.net/10356/161229-
dc.description.abstractLayered tin monoxide (SnO) offers an exciting two-dimensional (2D) semiconducting system with great technological potential for next-generation electronics and photocatalytic applications. Using a combination of first-principles simulations and strain field analysis, this study investigates the structural dynamics of oxygen (O) vacancies in monolayer SnO and their functionalization by complementary lightweight dopants, namely C, Si, N, P, S, F, Cl, H and H₂. Our results show that O vacancies are the dominant native defect under Sn-rich growth conditions with active diffusion characteristics that are comparable to that of graphene vacancies. Depending on the choice of substitutional species and its concentration within the material, significant opportunities are revealed in the doped-SnO system for facilitating n/p-type tendencies, work function reduction, and metallization of the monolayer. N and F dopants are found to demonstrate superior mechanical compatibility with the host lattice, with F being especially likely to take part in substitution and lead to degenerately doped phases with high open-air stability. The findings reported here suggest that post-growth filling of O vacancies in Sn-rich conditions presents a viable channel for doping 2D tin monoxide, opening up new avenues in harnessing defect-engineered SnO nanostructures for emergent technologies.en_US
dc.description.sponsorshipEconomic Development Board (EDB)en_US
dc.description.sponsorshipMinistry of Education (MOE)en_US
dc.description.sponsorshipNanyang Technological Universityen_US
dc.language.isoenen_US
dc.relationRG174/15en_US
dc.relation.ispartofApplied Surface Scienceen_US
dc.rights© 2020 Elsevier B.V. All rights reserved.en_US
dc.subjectEngineering::Mechanical engineeringen_US
dc.subjectEngineering::Environmental engineeringen_US
dc.titleVacancies and dopants in two-dimensional tin monoxide: an ab initio studyen_US
dc.typeJournal Articleen
dc.contributor.schoolSchool of Mechanical and Aerospace Engineeringen_US
dc.contributor.organizationInfineon Technologies Asia Pacific Pte Ltden_US
dc.contributor.researchNanyang Environment and Water Research Instituteen_US
dc.contributor.researchEnvironmental Process Modelling Centreen_US
dc.identifier.doi10.1016/j.apsusc.2020.147988-
dc.identifier.scopus2-s2.0-85092099303-
dc.identifier.volume538en_US
dc.identifier.spage147988en_US
dc.subject.keywordsTin (II) Oxideen_US
dc.subject.keywordsPoint Defectsen_US
dc.description.acknowledgementThis research article was supported by the Economic Development Board, Singapore and Infineon Technologies Asia Pacific Pte Ltd through the Industrial Postgraduate Programme with Nanyang Technological University, Singapore, and the Ministry of Education, Singapore (Academic Research Fund TIER 1-RG174/15).en_US
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item.grantfulltextnone-
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