Oxygen-Interstitials and Group-V Element Doping for p-Type ZnO

In realizing devices using ZnO, a key challenge is the production of p-type material. Substitution of oxygen by a group-V impurity is thought to result in deep acceptor levels, but a candidate made up from a complex of a group-V impurity (P, As, Sb) on a Zn site coupled with two vacant Zn sites is widely viewed as a candidate. We show using density-functional simulations that in contrast to such a view, complexes involving oxygen interstitials are energetically more favorable, resulting in group-V impurities coordinated with four, five or six oxygen atoms.

Authors:

• A. M. Gsiea
• J. P. Goss
• P. R. Briddon
• K. M. Etmimi

Keywords:

• DFT
• Oxygen
• p-Type
• ZnO.

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