Low phonon conductivity of layered BiCuOS, BiCuOSe, and BiCuOTe from first principles

Hyo Seok Ji, Atsushi Togo, Massoud Kaviany, Isao Tanaka, and Ji Hoon Shim
Phys. Rev. B 94, 115203 – Published 14 September 2016

Abstract

Combining the effect of layer mixing, mass mismatch, and intrinsic defects, we have investigated the origin of very low phonon conductivity kp in thermoelectric (TE) BiCuOQ (Q: S, Se, Te) compounds. Based on the first-principles anharmonic, lattice dynamics calculations, we use the single-mode relaxation time approximation of the linearized phonon Boltzmann equation, which shows good agreement with experiments. Here, we found that the most important parameter for low kp is the interlayer interaction between the BiO and CuQ layers. By analyzing the phonon linewidth distribution, which indicates the phonon scattering rate, we propose that the interlayer interactions play a critical role on suppressing kp, i.e., the heterolayered crystal controls these interlayer interactions, achieving low kp and optimal TE properties.

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  • Received 29 April 2016
  • Revised 10 August 2016

DOI:https://doi.org/10.1103/PhysRevB.94.115203

©2016 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Hyo Seok Ji1, Atsushi Togo2, Massoud Kaviany3,4, Isao Tanaka2,5,6,7, and Ji Hoon Shim1,4,8,*

  • 1Department of Chemistry, Pohang University of Science and Technology, Pohang 790-784, Korea
  • 2Center for Elements Strategy Initiative for Structure Materials (ESISM), Kyoto University, Sakyo, Kyoto 606-8501, Japan
  • 3Department of Mechanical Engineering, University of Michigan, Ann Arbor, Michigan 48109-2125, USA
  • 4Division of Advanced Nuclear Engineering, Pohang University of Science and Technology, Pohang 790-784, Korea
  • 5Department of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto 606-8501, Japan
  • 6Center for Materials Research by Information Integration, National Institute for Materials Science, Tsukuba 305-0047, Japan
  • 7Nanostructures Research Laboratory, Japan Fine Ceramics Center, Nagoya 456-8587, Japan
  • 8Department of Physics, Pohang University of Science and Technology, Pohang 790-784, Korea

  • *Corresponding author: jhshim@postech.ac.kr

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Issue

Vol. 94, Iss. 11 — 15 September 2016

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