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dc.contributor.authorAlbar, Arwa
dc.contributor.authorTahini, Hassan Ali
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2018-02-22T10:34:41Z
dc.date.available2018-02-22T10:34:41Z
dc.date.issued2018-02-09
dc.identifier.citationAlbar A, Tahini HA, Schwingenschlögl U (2018) Metallicity at interphase boundaries due to polar catastrophe induced by charge density discontinuity. NPG Asia Materials 10: e469. Available: http://dx.doi.org/10.1038/am.2017.236.
dc.identifier.issn1884-4057
dc.identifier.doi10.1038/am.2017.236
dc.identifier.urihttp://hdl.handle.net/10754/627174
dc.description.abstractThe electronic properties of interphase boundaries are of basic importance for most materials, particularly when those properties deviate strongly from the bulk behavior. We introduce a mechanism that can result in metallicity at stoichiometric interphase boundaries between semiconductors based on the idea of polar catastrophe, which is usually considered only in the context of heterostructures. To this end, we perform ab initio calculations within density functional theory to investigate the electronic states at stoichiometric SnO/SnO2 (110) interphase boundaries. In this system, one would not expect polar catastrophe to have a role according to state-of-the-art theory because the interface lacks formal charge discontinuity. However, we observe the formation of a hole gas between the semiconductors SnO and SnO2. To explain these findings, we provide a generalized theory based on the idea that the charge density discontinuity between SnO and SnO2, a consequence of lattice mismatch, drives a polar catastrophe scenario. As a result, SnO/SnO2 (110) interphase boundaries can develop metallicity depending on the grain size. The concept of metallicity due to polar catastrophe induced by charge density discontinuity is of general validity and applies to many interphase boundaries with lattice mismatch.
dc.description.sponsorshipThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
dc.publisherSpringer Nature
dc.relation.urlhttps://www.nature.com/articles/am2017236
dc.rightsThis work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.titleMetallicity at interphase boundaries due to polar catastrophe induced by charge density discontinuity
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.journalNPG Asia Materials
dc.eprint.versionPublisher's Version/PDF
dc.contributor.institutionDepartment of Physics, King Abdulaziz University, Jeddah, Saudi Arabia.
kaust.personAlbar, Arwa
kaust.personTahini, Hassan Ali
kaust.personSchwingenschlögl, Udo
refterms.dateFOA2018-06-14T05:47:19Z


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This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
Except where otherwise noted, this item's license is described as This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/