Analysis of defects on BN nano-structures using high-resolution electron microscopy and density-functional calculations

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dc.citation.epage1489en_US
dc.citation.issueNumber11en_US
dc.citation.spage1484en_US
dc.citation.volumeNumber108en_US
dc.contributor.authorBengu, E.en_US
dc.contributor.authorMarks, L. D.en_US
dc.contributor.authorOvali, R. V.en_US
dc.contributor.authorGulseren, O.en_US
dc.date.accessioned2016-02-08T10:07:33Z
dc.date.available2016-02-08T10:07:33Z
dc.date.issued2008en_US
dc.departmentDepartment of Physicsen_US
dc.departmentDepartment of Chemistryen_US
dc.departmentInstitute of Materials Science and Nanotechnology (UNAM)en_US
dc.description.abstractCubic boron nitride (c-BN) nucleation takes place on hexagonal boron nitride (h-BN) layers growing perpendicular to the substrate surface during thin film synthesis. Studies focused on the nucleation of the cubic phase suggest the possibility that transient phases and/or defects on these h-BN structures have a role in sp3-bonded cubic phase nucleation. In this study, we have investigated the nature, energetics, and structure of several possible defects on BN basal planes, including point defects, 4-, and 5-fold BN rings, that may possibly match the experimentally observed transient phase fine structure. TEM image observations are used to build approximate atomic models for the proposed structures, and DFT calculations are used to relax these structures while minimizing their respective total energies. These optimized atomic geometries are then used to simulate TEM images, which are compared to the experimentally observed structures. Data from DFT calculations and analysis of simulated images from the proposed atomic structures suggest that 4-fold BN rings are more likely to exist on the transient phase possibly leading to c-BN nucleation. © 2008 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.ultramic.2008.04.097en_US
dc.identifier.issn0304-3991
dc.identifier.urihttp://hdl.handle.net/11693/22993
dc.language.isoEnglishen_US
dc.relation.isversionofhttp://dx.doi.org/10.1016/j.ultramic.2008.04.097en_US
dc.source.titleUltramicroscopyen_US
dc.subjectMicroscopy of surfacesen_US
dc.subjectInterfaces and thin filmsen_US
dc.subjectFullerenes and related materialsen_US
dc.subjectModels of film growthen_US
dc.subjectTotal energy and cohesive energy calculationsen_US
dc.titleAnalysis of defects on BN nano-structures using high-resolution electron microscopy and density-functional calculationsen_US
dc.typeArticleen_US

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Department of Physics
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Institute of Materials Science and Nanotechnology (UNAM)