Dresden 2017 – wissenschaftliches Programm

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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 Walsh^1,2 — 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 (V_Zn, V_O, Zn_i, O_i) and substituted Al (Al_Zn). In particular, our understanding of possible complex formation, such as the aluminum–zinc-vacancy complex (Al_Zn-V_Zn), 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 Al_Zn–V_Zn defect complex, and compare them to available experimental and theoretical data.
J. H. Skone et al., Phys. Rev. B 89, 195112 (2014).