Prediction of high thermoelectric performance in the low-dimensional metal halide Cs3Cu2I5

Young Kwang Jung, In Taek Han, Yong Churl Kim, Aron Walsh

Research output: Contribution to journalArticlepeer-review

Abstract

Metal halides have emerged as a new generation of semiconductors with applications ranging from solar cells to chemical sensors. We assess the thermoelectric potential of Cs3Cu2I5, which has a crystal structure formed of zero-dimensional [Cu2I5]3− anionic clusters that are separated by Cs+ counter cations. We find the compound exhibits the characteristics of a phonon-glass electron-crystal with a large imbalance in the conduction of heat and electrons predicted from first-principles transport theory. Strong anharmonic phonon–phonon scattering results in short-lived acoustic vibrations and an ultra-low lattice thermal conductivity (<0.1 W m−1 K−1). The dispersive conduction band leads to a high electron mobility (>10 cm2 V−1s−1). For an n-type crystal at 600 K, a thermoelectric figure-of-merit ZT of 2.6 is found to be accessible, which for a cold source of 300 K corresponds to a thermodynamic heat-to-electricity conversion efficiency of 15%.

Original languageEnglish
Article number51
Journalnpj Computational Materials
Volume7
Issue number1
DOIs
Publication statusPublished - 2021 Dec

Bibliographical note

Funding Information:
We thank J.M. Skelton and A.M. Ganose for useful discussions on phonon and electron transport. Via our membership of the UK’s HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202), this work used the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk). This work was supported by a National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (No. 2018R1C1B6008728). This research was partially supported by the Graduate School of YONSEI University Research Scholarship Grants in 2019.

Publisher Copyright:
© 2021, The Author(s).

All Science Journal Classification (ASJC) codes

  • Modelling and Simulation
  • Materials Science(all)
  • Mechanics of Materials
  • Computer Science Applications

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