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Original Paper
Coherent phonon scattering in ZnO and ZnS at sulfite and oxygen impurities
Article first published online: 20 SEP 2012
DOI: 10.1002/pssa.201228429
Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
1862-6319/asset/cover.gif?v=1&s=53003db56679887cfe4b0b6e74b0766cd9c3994f "physica status solidi (a)")
Additional Information
How to Cite
Bachmann, M., Czerner, M. and Heiliger, C. (2013), Coherent phonon scattering in ZnO and ZnS at sulfite and oxygen impurities. Phys. Status Solidi A, 210: 125–130. doi: 10.1002/pssa.201228429
Publication History
- Issue published online: 15 JAN 2013
- Article first published online: 20 SEP 2012
- Manuscript Accepted: 5 SEP 2012
- Manuscript Received: 27 JUN 2012
- Abstract
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Keywords:
- phonon scattering;
- thermoelectrics;
- ZnO;
- ZnS
Abstract
We employ an atomistic Green's function (AGF) method which is based on ab initio interatomic force constants (IFCs) to calculate coherent phonon scattering in ZnO at sulfur impurities and ZnS at oxygen impurities. For our calculations we consider different geometries and different transport directions. In particular, we investigate the impact of the change in the mass of the impurities on the transmission function and also the change in the IFCs due to the impurities. We show that if we only consider a change in the mass the transmission function for the high energy phonons is strongly reduced. If we further take into account the change in the IFCs also the low energy phonons are affected. From these results we conclude that incorporation of sulfur in ZnO and incorporation of oxygen in ZnS can reduce the thermal lattice conductivity and therefore increase the figure of merit substantially. In addition, our results demonstrate that for a realistic description just the change of the mass is not enough but the IFCs of the impurities have to be calculated.