Phys. Rev. B 87, 174101 (2013) - First-principles study of possible shallow donors in ZnAl${}_{2}$O${}_{4}$ spinel

First-principles study of possible shallow donors in ZnAl $_{2}$ O $_{4}$ spinel

H. Dixit, Nandan Tandon, S. Cottenier, R. Saniz, D. Lamoen, and B. Partoens

Phys. Rev. B 87, 174101 – Published 7 May 2013; Erratum Phys. Rev. B 88, 059905 (2013)

Abstract

ZnAl $_{2}$ O $_{4}$ (gahnite) is a ceramic which is considered a possible transparent conducting oxide (TCO) due to its wide band gap and transparency for UV. Defects play an important role in controlling the conductivity of a TCO material along with the dopant, which is the main source of conductivity in an otherwise insulating oxide. A comprehensive first-principles density functional theory study for point defects in ZnAl $_{2}$ O $_{4}$ spinel is presented using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) to overcome the band gap problem. We have investigated the formation energies of intrinsic defects which include the Zn, Al, and O vacancy and the antisite defects: Zn at the Al site (Zn $_{Al}$ ) and Al at the Zn site (Al $_{Zn}$ ). The antisite defect Al $_{Zn}$ has the lowest formation energy and acts as a shallow donor, indicating possible $n$ -type conductivity in ZnAl $_{2}$ O $_{4}$ spinel by Al doping.

Received 30 October 2012

DOI:https://doi.org/10.1103/PhysRevB.87.174101

©2013 American Physical Society

Erratum

Erratum: First-principles study of possible shallow donors in ZnAl $_{2}$ O $_{4}$ spinel [Phys. Rev. B 87, 174101 (2013)]

H. Dixit, Nandan Tandon, S. Cottenier, R. Saniz, D. Lamoen, and B. Partoens

Phys. Rev. B 88, 059905 (2013)

Authors & Affiliations

CMT-group, Departement Fysica, Universiteit Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen, Belgium

Nandan Tandon^*

Instituut voor Kern- en Stralingsfysica, K. U. Leuven, Celestijnenlaan 200D, B-3001 Leuven, Belgium

Center for Molecular Modeling and Department of Materials Science and Engineering, Ghent University, Technologiepark 903, B-9052 Zwijnaarde, Belgium

R. Saniz, D. Lamoen, and B. Partoens

CMT-group and EMAT, Departement Fysica, Universiteit Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen, Belgium

^*Present address: Department of Physics, Worcester Polytechnic Institute, Worcester, Massachusetts 01609, USA.

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Issue

Vol. 87, Iss. 17 — 1 May 2013

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