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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
URN: urn:nbn:se:kth:diva-17897DOI: 10.1063/1.2978324ISI: 000260119300059ScopusID: 2-s2.0-54749098481OAI: diva2:335942
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Fu, Ying
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