Regensburg 2013 – wissenschaftliches Programm
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DS: Fachverband Dünne Schichten
DS 28: Layer Properties: Electrical, Optical, and Mechanical Properties
DS 28.6: Vortrag
Donnerstag, 14. März 2013, 10:45–11:00, H8
Transition levels of defects in CuAlO2 — •Charles Patterson and Ciaran McNamee — School of Physics, Trinity College Dublin, Dublin 2, Ireland.
CuAlO2 has been investigated as a potential p-type semiconducting oxide for transparent conducting oxide applications. The perfect crystal is a wide gap insulator and its p-type conductivity is believed to arise from VCu vacancy defects, which are abundant in CuAlO2. We report calculations of defect formation energies and charge transition levels for VCu, VO, VAl vacancies, CuAl and AlCu substitutions and the Oii interstitial. Calculations are performed using a hybrid density functional theory (DFT) method. The electronic structure of each defect and charge state is investigated in detail. The VCu−/VCu0 transition level is lower than that predicted in a previous hybrid DFT calculation and may be in better agreement with results from measurements of carrier density versus temperature in CuAlO2.