Regensburg 2013 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 15: Poster Session

MM 15.49: Poster

Monday, March 11, 2013, 18:00–20:00, Poster E

Origin of the p-type and n-type conductivity in novel spinel transparent conducting oxides ZnX₂O₄ — Mozhgan Amini, Hemant Dixit, Rolando Saniz, Dirk Lamoen, and •Bart Partoens — CMT and EMAT, Department of Physics, University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp, Belgium

ZnM₂O₄ (M=Co, Rh, Ir) spinels are one of the promising p-type transparent conducting oxide (TCO) systems, while ZnAl₂O₄ (Gahnite) is considered as a possible n-type TCO. We report the formation energy of acceptor-like (in ZnM₂O₄) and donor-like (in ZnAl₂O₄) defects using first principles calculations with an advanced hybrid exchange-correlation functional (HSE06) within the density functional theory (DFT). For ZnM₂O₄ spinels we present results for the cation vacancy and the antisite defect, which are the leading sources of disorder in the spinel structures. We also discuss the band alignments in these spinels.

Further, we have investigated the formation energies of intrinsic defects in ZnAl₂O₄ which include the Zn, Al and O vacancy, and the antisite defects: Zn at Al site (Zn_Al) and Al at 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 ZnAl₂O₄ spinel by Al doping.