Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • 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
First-principles LDA plus U studies of the In-doped ZnO transparent conductive oxide
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0002-2442-1809
2008 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 104, no 6Article in journal (Refereed) Published
Abstract [en]

Electronic energy band structure of In-doped ZnO transparent conducting oxide was investigated by density functional calculations using local density approximation +Hubbard U (LDA+U) scheme. By systematically calculating the formation energies and transition energy levels of In atom and In-related complex in ZnO, it has been shown that the substitutional In atom has a low formation energy and introduces a shallow donor level, which is 38 meV below the conduction-band minimum. Substitutional In atoms contribute significantly delocalized s orbitals in the conduction band states, which are expected to increase the mobility of the material. In p-type ZnO, interstitial In atom acts as a donor and has a low formation energy, making it a compensating center in the case of acceptor doping. Under O-rich growth conditions, however, interstitial In is energetically unfavorable. The modulated band structure of ZnO after In doping shows a total energy band gap widening effect due to a pronounced Burstein-Moss shift and a relatively small exchange-correlation-induced band gap narrowing.

Place, publisher, year, edition, pages
2008. Vol. 104, no 6
Keyword [en]
total-energy calculations, augmented-wave method, films, semiconductors, electronics, progress
Identifiers
URN: urn:nbn:se:kth:diva-17897DOI: 10.1063/1.2978324ISI: 000260119300059Scopus ID: 2-s2.0-54749098481OAI: oai:DiVA.org:kth-17897DiVA: diva2:335942
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Authority records BETA

Fu, Ying

Search in DiVA

By author/editor
Fu, Ying
By organisation
Theoretical Chemistry
In the same journal
Journal of Applied Physics

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 40 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • 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