Cooperative chemical rebonding in the segregation of impurities in silicon grain boundaries

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With ab initio calculations the authors show that the experimentally observed large segregation energies of As at Si grain boundaries can be explained by the formation of isolated dimers or ordered chains of dimers of threefold-coordinated As along the cores of grain boundary dislocations. They also find the intriguing possibility that As segregation may drive structural transformation of certain grain boundaries. Recently, they have obtained the first atomic-resolution STEM images of As in a Si grain boundary, consistent with the formation of As dimers. Segregation energy of As dimers was found to be significantly higher in isolated dislocation cores, where ... continued below

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13 p.

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Maiti, A.; Chisholm, M. F.; Pennycook, S. J. & Pantelides, S. T. December 1996.

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Description

With ab initio calculations the authors show that the experimentally observed large segregation energies of As at Si grain boundaries can be explained by the formation of isolated dimers or ordered chains of dimers of threefold-coordinated As along the cores of grain boundary dislocations. They also find the intriguing possibility that As segregation may drive structural transformation of certain grain boundaries. Recently, they have obtained the first atomic-resolution STEM images of As in a Si grain boundary, consistent with the formation of As dimers. Segregation energy of As dimers was found to be significantly higher in isolated dislocation cores, where larger site-variation in strain than in grain boundaries lead to further lowering of the electronic levels of As deep into the bandgap.

Physical Description

13 p.

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OSTI as DE97002634

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  • 1996 Fall meeting of the Materials Research Society (MRS), Boston, MA (United States), 2-6 Dec 1996

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  • Other: DE97002634
  • Report No.: CONF-961202--59
  • Grant Number: AC05-96OR22464
  • DOI: 10.2172/432990 | External Link
  • Office of Scientific & Technical Information Report Number: 432990
  • Archival Resource Key: ark:/67531/metadc680791

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  • December 1996

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  • July 25, 2015, 2:20 a.m.

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  • Jan. 21, 2016, 7:01 p.m.

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Maiti, A.; Chisholm, M. F.; Pennycook, S. J. & Pantelides, S. T. Cooperative chemical rebonding in the segregation of impurities in silicon grain boundaries, report, December 1996; Tennessee. (digital.library.unt.edu/ark:/67531/metadc680791/: accessed December 11, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.