The local atomic structure and thermoelectric properties of Ir-doped ZnO: hybrid DFT calculations and XAS experiments

Author:

Chesnokov Andrei1ORCID,Gryaznov Denis1ORCID,Skorodumova Natalia V.23,Kotomin Eugene A.14,Zitolo Andrea5ORCID,Zubkins Martins1ORCID,Kuzmin Alexei1ORCID,Anspoks Andris1ORCID,Purans Juris1

Affiliation:

1. Institute of Solid State Physics, University of Latvia, Kengaraga 8, Riga, LV-1063, Latvia

2. Department of Materials Science and Engineering, School of Industrial Engineering and Management, KTH-Royal Institute of Technology, Brinellvägen 23, Stockholm, Sweden

3. Department of Physics and Astronomy, Uppsala University, Box 516, 751 20 Uppsala, Sweden

4. Max Planck Institute for Solid State Research, Heisenbergstr. 1, Stuttgart, D-70569, Germany

5. Synchrotron SOLEIL, L’orme des Merisiers, BP 48 Saint Aubin, 91192, Gif-sur-Yvette, France

Abstract

We combined the hybrid density functional theory (DFT) calculations and X-ray absorption spectroscopy (XAS) experiments in the study of the local atomic structure around Ir ions in ZnO thin films with different iridium content.

Funder

European Regional Development Fund

Horizon 2020 Framework Programme

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,General Chemistry

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