Dresden 2017 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
HL: Fachverband Halbleiterphysik
HL 38: Zinc Oxide
HL 38.4: Vortrag
Dienstag, 21. März 2017, 10:30–10:45, POT 06
Defects and defect complexes in zinc oxide revisited: Self-consistent hybrid functional calculations — •Daniel Fritsch1, Benjamin Morgan1, and Aron Walsh1,2 — 1Department of Chemistry, University of Bath, BA2 7AY Bath, UK — 2Department of Materials, Imperial College London, SW7 2AZ London, UK
Zinc oxide exhibits n-type conductivity, arising from intrinsic defects and hydrogen impurities, and this can be enhanced by aliovalent doping with group-III elements. Al-doping of ZnO is a particular example of this doping strategy with great potential for use in future technologies and devices. The effect of Al-doping depends on the delicate interplay between intrinsic point defects (VZn, VO, Zni, Oi) and substituted Al (AlZn). In particular, our understanding of possible complex formation, such as the aluminum–zinc-vacancy complex (AlZn-VZn), is far from complete and requires further detailed investigations.
Most recent density functional theory calculations of ZnO doping have used hybrid functionals, which introduce a fraction of Hartree-Fock exchange into available exchange-correlation potentials based on intuition or experimental calibration. A recent self-consistent hybrid functional [1] offers a new approach for parameter-free hybrid functional investigations and removes this level of empiricism. Having used this new self-consistent hybrid method, we will present calculated results for bulk ZnO, its intrinsic defects, and the important AlZn–VZn defect complex, and compare them to available experimental and theoretical data.
J. H. Skone et al., Phys. Rev. B 89, 195112 (2014).