Journal
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
Volume 89, Issue 1, Pages 19-27Publisher
SPRINGER HEIDELBERG
DOI: 10.1007/s00339-007-4037-2
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Based upon ab initio electronic structure calculations for delafossite CuAlO2 and ZnO, we report on the design of new-functional materials for transparent conducting oxides (TCO), such as (i) low-resistive p-type ZnO and CuAlO2 by co-doping, (ii) high-efficiency thermoelectric power in CuAlO2 (ZT > 3) by p-type doping, (iii) half-metallic ferromagnetism in transition-metal-impurity doped CuAlO2 and ZnO-based diluted magnetic semiconductors, and (iv) CaO, MgO, SrO and BaO based DMS without transition metal impurities. We also discuss the implementation of the self-interaction correction to our materials design method.
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