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Rare Metals

, Volume 38, Issue 10, pp 905–913 | Cite as

Electronic structure and thermal properties of bulk and nano-layer of TAlO2 (T = Cu, Ag and Au) delafossite oxides

  • Hossein Asghar Rahnamaye AliabadEmail author
  • Zahra Sabazadeh
  • Azam Abareshi
Article
  • 25 Downloads

Abstract

In this paper, we report the effect of temperature and carrier concentrations on the structural, electronic and thermoelectric (TE) properties of TAlO2 (T = Cu, Ag and Au) compounds in the bulk and nano-layer structures using full potential-linearized augmented plane wave (FP-LAPW) method combined with Boltzmann transport theory. The results show that the TE properties are controlled by the temperature and carrier concentrations. P-type doping of TAlO2 (T = Cu, Ag and Au) compounds has better TE figure of merit (ZT) than n-type doping. High ZT of 0.984 is achieved for the bulk structure of the AgAlO2 compound, while it is about 1.234 for the nano-layer structure. Hence, among these compounds, the nano-layer of AgAlO2 is a good candidate for TE applications.

Keywords

Electronic and thermoelectric materials Bulk and nano-layer Density functional theory (DFT) calculations 

Notes

Acknowledgements

We thank Prof. Blaha and Prof. Madsen of Vienna University of Technology, Austria, for their help in the use of WIEN2k and BoltzTrap packages.

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Copyright information

© The Nonferrous Metals Society of China and Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Department of PhysicsHakim Sabzevari UniversitySabzevarIran

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