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Native point defects in multicomponent transparent conducting oxides

Published online by Cambridge University Press:  05 February 2014

Altynbek Murat  and
Julia E. Medvedeva
Altynbek Murat
Affiliation:
Department of Physics, Missouri University of Science & Technology, Rolla, MO 65409, USA
Julia E. Medvedeva
Affiliation:
Department of Physics, Missouri University of Science & Technology, Rolla, MO 65409, USA
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Abstract

The formation of native point defects in layered multicomponent InAMO4 oxides with A3+=Al or Ga, and M2+=Ca, Mg, or Zn, is investigated using first-principles density functional calculations. We calculated the formation energy of acceptor (cation vacancies, acceptor antisites) and donor (oxygen vacancy, donor antisites) defects within the structurally and chemically distinct layers of InAMO4 oxides. We find that the antisite donor defect, in particular, the A atom substituted on the M atom site (AM) in InAMO4 oxides, have lower formation energies, hence, higher concentrations, as compared to those of the oxygen vacancy which is know to be the major donor defect in binary constituent oxides. The major acceptor (electron “killer”) defects are cation vacancies except for InAlCaO4 where the antisite CaAl is the most abundant acceptor defect. The results of the defect formation analysis help explain the changes in the observed carrier concentrations as a function of chemical composition in InAMO4, and also why the InAlZnO4 samples are unstable under a wide range of growing conditions.

Keywords

defectselectronic structureoxide
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1633: Symposium R – Oxide Semiconductors , 2014 , pp. 37 - 42
Copyright
Copyright © Materials Research Society 2014 

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