uu.seUppsala University Publications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Diffusion mechanism of Zn in InP and GaP from first principles
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
2008 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 77, no 11, 113201- p.Article in journal (Refereed) Published
Abstract [en]

The diffusion mechanism of Zn in GaP and InP has been investigated using first-principles computational methods. It is found that the kickout mechanism is the favored diffusion process under all doping conditions for InP, and under all except n-type conditions for GaP. In n-type GaP the dissociative mechanism is probable. In both p-type GaP and InP, the diffusing species is found to be Zn. The activation energy for the kickout process is 2.49 eV in GaP and 1.60 eV in InP, and therefore unintentional diffusion of Zn should be a larger concern in InP than in GaP. The dependence of the activation energy both on the doping conditions of the material and on the stoichiometry is explained, and found to be in qualitative agreement with the experimentally observed dependencies. The calculated activation energies agree reasonably with experimental data, assuming that the region from which Zn diffuses is p type. Explanations are also found as to why Zn tends to accumulate at pn junctions in InP and to why a relatively low fraction of Zn is found on substitutional sites in InP.

Place, publisher, year, edition, pages
2008. Vol. 77, no 11, 113201- p.
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-16521DOI: 10.1103/PhysRevB.77.113201ISI: 000254542800010OAI: oai:DiVA.org:uu-16521DiVA: diva2:44292
Available from: 2008-05-28 Created: 2008-05-28 Last updated: 2017-12-08Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Authority records BETA

Castleton, ChristopherMirbt, Susanne

Search in DiVA

By author/editor
Castleton, ChristopherMirbt, Susanne
By organisation
Condensed Matter TheoryStructural Chemistry
In the same journal
Physical Review B. Condensed Matter and Materials Physics
Inorganic Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 429 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf