Local structural distortions and reduced thermal conductivity in Ge-substituted chalcopyrite

Author:

Tippireddy Sahil1ORCID,Azough Feridoon2,Vikram 1,Bhui Animesh3,Chater Philip4ORCID,Kepaptsoglou Demie56ORCID,Ramasse Quentin57,Freer Robert2ORCID,Grau-Crespo Ricardo1ORCID,Biswas Kanishka3ORCID,Vaqueiro Paz1ORCID,Powell Anthony V.1ORCID

Affiliation:

1. Department of Chemistry, University of Reading, Whiteknights, Reading, RG6 6DX, UK

2. Department of Materials, University of Manchester, Manchester, M13 9PL, UK

3. New Chemistry Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bangalore-560064, India

4. Diamond Light Source, Harwell Science and Innovation Campus, Didcot OX11 0DE, UK

5. SuperSTEM Laboratory, SciTech Daresbury Campus, Daresbury WA4 4AD, UK

6. Department of Physics, University of York, York YO10 5DD, UK

7. School of Chemical and Process Engineering, University of Leeds, Leeds LS2 9JT, UK

Abstract

Pair-distribution-function analysis of X-ray total-scattering data for CuFe1−xGexS2 reveals a local structural distortion induced by the lone-pair of Ge2+. The resulting strain reduces thermal conductivity and improves thermoelectric performance.

Funder

Engineering and Physical Sciences Research Council

UK Research and Innovation

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science,Renewable Energy, Sustainability and the Environment,General Chemistry

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