Berlin 2012 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 51: Computational Materials Modelling VII - Oxides

MM 51.5: Talk

Thursday, March 29, 2012, 12:45–13:00, TC 006

Attracting shallow donors: Hydrogen passivation in (Al,Ga,In)-doped ZnO — •Mozhgan Amini, Masahiko Matsubara, Rolando Saniz, Dirk Lamoen, and Bart Partoens — CMT & EMAT, Departement Fysica, Universiteit Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen, Belgium

We show by ab initio calculations that hydrogen passivates the dopant in Al, Ga or In doped ZnO, although hydrogen and (Al, Ga or In) are both shallow donors in ZnO. This puts a limit on the n-type conductivity of the transparent conducting oxide ZnO, in agreement with recent experimental results. Ab initio studies have confirmed the expected attraction between donor and acceptors in ZnO, and between deep and shallow donors in ZnO. Shallow donors, however, are expected to repel each other, as they both donate electrons to the system and become positively charged. But in this work we predict that they can also attract, and, even more important, can form a deep donor level. This is a new passivation mechanism that may also be relevant for other materials.