AVS 59th Annual International Symposium and Exhibition
    Transparent Conductors and Printable Electronics Focus Topic Wednesday Sessions
       Session TC+EM+AS-WeA

Paper TC+EM+AS-WeA4
Selection Rule of Preferred Doping Site for N-Type Transparent Conducting Oxides

Wednesday, October 31, 2012, 3:00 pm, Room 007

Session: Printable and Flexible Electronics
Presenter: S.-H. Wei, National Renewable Energy Laboatory
Authors: S.-H. Wei, National Renewable Energy Laboatory
C. Li, Institute of Semiconductor Physics, CAS, China
J.B. Li, Institute of Semiconductor Physics, CAS, China
Correspondent: Click to Email
Traditionally, it is believed that the conduction band edges of d0 or d10 oxides are derived mostly from cation s states, thus doping on anion sites is expected to cause less perturbation and produce shallow donor levels in these materials. Using first-principles calculations, we show that although this paradigm is applicable for more covalent oxides such as SnO2 where FO is a better n-type dopant than SbSn, for more ionic oxides such as ZnO, the conduction band edge actually contains a considerable amount of O s orbitals, thus FO in ZnO causes larger perturbation and consequently produces deeper donor levels than cation site doping such as AlZn. The rule that anion site doping is preferred for more covalent oxides and cation site doping is preferred for more ionic oxides for n-type metal oxides should be general and can be used to guide future study of and search for functional oxide materials.