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dc.contributor.author Park, Ji-Sang -
dc.contributor.author Huang, Bing -
dc.contributor.author Wei, Su-Huai -
dc.contributor.author Kang, Joongoo -
dc.contributor.author McMahon, William E. -
dc.date.available 2017-07-11T05:46:47Z -
dc.date.created 2017-04-10 -
dc.date.issued 2015-09 -
dc.identifier.issn 1884-4049 -
dc.identifier.uri http://hdl.handle.net/20.500.11750/2854 -
dc.description.abstract Atomic-scale understanding and control of dislocation cores is of great technological importance, because they act as recombination centers for charge carriers in optoelectronic devices. Using hybrid density-functional calculations, we present period-doubling reconstructions of a 90° partial dislocation in GaAs, for which the periodicity of like-atom dimers along the dislocation line varies from one to two, to four dimers. The electronic properties of a dislocation change drastically with each period doubling. The dimers in the single-period dislocation are able to interact, to form a dispersive one-dimensional band with deep-gap states. However, the inter-dimer interaction for the double-period dislocation becomes significantly reduced; hence, it is free of mid-gap states. The Ga core undergoes a further period-doubling transition to a quadruple-period reconstruction induced by the formation of small hole polarons. The competition between these dislocation phases suggests a new passivation strategy via population manipulation of the detrimental single-period phase. © 2015 Nature Publishing Group All rights reserved. -
dc.publisher Nature Publishing Group -
dc.title Period-doubling reconstructions of semiconductor partial dislocations -
dc.type Article -
dc.identifier.doi 10.1038/am.2015.102 -
dc.identifier.scopusid 2-s2.0-84975317238 -
dc.identifier.bibliographicCitation NPG Asia Materials, v.7, no.9 -
dc.description.isOpenAccess FALSE -
dc.subject.keywordPlus Dislocation Core -
dc.subject.keywordPlus Dislocation Lines -
dc.subject.keywordPlus Electronic Properties -
dc.subject.keywordPlus ENERGY -
dc.subject.keywordPlus GaAs -
dc.subject.keywordPlus Hybrid Density Functional Calculations -
dc.subject.keywordPlus Optoelectronic Devices -
dc.subject.keywordPlus Partial Dislocations -
dc.subject.keywordPlus Passivation Strategy -
dc.subject.keywordPlus Period Doubling -
dc.subject.keywordPlus Recombination Centers -
dc.subject.keywordPlus RELAXATION -
dc.subject.keywordPlus Repair -
dc.subject.keywordPlus Silicon -
dc.subject.keywordPlus Single Period -
dc.subject.keywordPlus SOLAR-CELLS -
dc.subject.keywordPlus STATES -
dc.subject.keywordPlus AB-INITIO -
dc.subject.keywordPlus Buffer Layers -
dc.subject.keywordPlus CORES -
dc.subject.keywordPlus DENSITY -
dc.citation.number 9 -
dc.citation.title NPG Asia Materials -
dc.citation.volume 7 -
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Appears in Collections:
Department of Physics and Chemistry Computational Materials Theory Group 1. Journal Articles

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