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Interaction of hydrogen with substitutional and interstitial carbon defects in silicon
University of Exeter.
University of Exeter.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.ORCID iD: 0000-0002-0292-1159
1998 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 57, no 7, p. 3887-3889Article in journal (Refereed) Published
Abstract [en]

An ab initio cluster method is used to investigate substitutional, Cs, and interstitial, Ci, carbon defects in silicon complexed with hydrogen. We find that the binding energy of neutral H with Cs is 1.01 eV, and that the defect is bistable. In the positive and neutral charge states H lies near the center of a C-Si bond, and is antibonded to C in the negative charge state. A second H atom can be trapped in a H2* defect. H forms stronger bonds with interstitial Ci. In the Ci-H defect, the binding energy of H is 2.8 eV, and two low-energy structures have almost degenerate energies. These consist of a bond-centered Si-(Ci-H)-Si defect and a 〈100〉-oriented Ci-Si split interstitial with H bonded to Ci. The calculated barrier for conversion between the two stable structures is very low, ∼0.3 eV, implying that the defect migrates rapidly, and readily reacts with other defects or impurities present. Two possible reactions are considered: the first is with another H and the second with Cs. The defect is completely passivated in the former while the stable form of the latter consists of a 〈100〉 C-C dicarbon interstitial, where one radical is passivated by H. The calculated symmetry and the local vibrational modes are in excellent agreement with those experimentally observed for the T photoluminescent center. Finally, a further reaction involving the T center and a second H atom is considered, and is found to lead to the elimination of electrical activity.

Place, publisher, year, edition, pages
1998. Vol. 57, no 7, p. 3887-3889
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-9433DOI: 10.1103/PhysRevB.57.3887ISI: 000072163300040Local ID: 80cf4760-1514-11dd-b7d2-000ea68e967bOAI: oai:DiVA.org:ltu-9433DiVA, id: diva2:982371
Note
Godkänd; 1998; 20080428 (ysko)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2018-07-10Bibliographically approved

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Öberg, Sven

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